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Abaecin

CAS 123997-18-2Formula C187H270N48O43Molar mass 3,878.51 g/mol
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Abaecin chemical structure, C187H270N48O43, CAS 123997-18-2
2D chemical structure

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All properties
CAS number
123997-18-2
Formula
C187H270N48O43
Molar mass
3,878.51 g/mol
HS code
293399
Category
Peptides

What is Abaecin?

Plain description, key identifiers and synonyms

Abaecin is a chemical substance with the molecular formula C187H270N48O43 and a molar mass of 3,878.51 g/mol. Its CAS registry number is 123997-18-2. The IUPAC name is (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]a

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mino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]a....

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]a...
CAS number
123997-18-2
Molecular formula
C187H270N48O43
InChIKey
OFRYIYNHPBGKNX-TVQWOGRYSA-N
InChI
InChI=1S/C187H270N48O43/c1-10-105(8)154(174(266)212-119(46-22-24-74-188)160(252)217-130(94-112-97-202-117-45-21-20-44-115(112)117)181(273)231-83-32-54-137(231)168(260)211-122(69-72-144(192)240)158(250)203-98-150(246)209-132(185(277)278)93-111-62-66-114(238)67-63-111)224-161(253)120(47-23-25-75-189)210-167(259)136-53-33-84-232(136)182(274)131(96-147(195)243)218-162(254)125(90-107-38-14-11-15-39-107)215-166(258)135-52-28-78-226(135)151(247)101-206-157(249)121(68-71-143(191)239)208-149(245)100-205-165(257)134-51-30-80-228(134)180(272)129(92-109-42-18-13-19-43-109)221-175(267)155(106(9)236)225-173(265)142-59-35-85-233(142)179(271)128(91-108-40-16-12-17-41-108)220-171(263)139-56-31-81-229(139)176(268)123(49-27-77-201-187(198)199)213-159(251)118(48-26-76-200-186(196)197)207-148(244)99-204-164(256)133-50-29-79-227(133)177(269)124(70-73-145(193)241)214-169(261)140-57-36-86-234(140)184(276)153(104(6)7)223-163(255)126(95-146(194)242)216-170(262)138-55-34-82-230(138)178(270)127(88-102(2)3)219-172(264)141-58-37-87-235(141)183(275)152(103(4)5)222-156(248)116(190)89-110-60-64-113(237)65-61-110/h11-21,38-45,60-67,97,102-106,116,118-142,152-155,202,236-238H,10,22-37,46-59,68-96,98-101,188-190H2,1-9H3,(H2,191,239)(H2,192,240)(H2,193,241)(H2,194,242)(H2,195,243)(H,203,250)(H,204,256)(H,205,257)(H,206,249)(H,207,244)(H,208,245)(H,209,246)(H,210,259)(H,211,260)(H,212,266)(H,213,251)(H,214,261)(H,215,258)(H,216,262)(H,217,252)(H,218,254)(H,219,264)(H,220,263)(H,221,267)(H,222,248)(H,223,255)(H,224,253)(H,225,265)(H,277,278)(H4,196,197,200)(H4,198,199,201)/t105-,106+,116-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,152-,153-,154-,155-/m0/s1
Canonical SMILES
CCC(C)C(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CNC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(C)O)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
Isomeric SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@@H]7CCCN7C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@@H]8CCCN8C(=O)[C@H](CC9=CC=CC=C9)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
3,878.51 g/molcalc.
Exact mass
3,876.0416 Dacalc.
LogP (octanol/water)
-9.55calc.
Topological polar surface area
1,403 Ųcalc.
Hydrogen bond donors
42calc.
Hydrogen bond acceptors
47calc.
Rotatable bonds
105calc.
Heavy atoms
278calc.
Rings
17calc.
Aromatic rings
7calc.
Fraction sp3 carbons
0.58calc.
Formal charge
0calc.
Stereocentres
32calc.
Lipinski rule of five
Fails (3 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

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Abaecin price

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Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Abaecin is traded under.

HS 2933.99Indicative HS code

Heterocyclic compounds with nitrogen hetero-atom(s) only, other

World exports in 2024
$12.1B
−31.0% vs 2023, imports $28.8B
2019 to 2024
Top exporters
  1. China30.5%
  2. India * partner reported16.3%
  3. Ireland9.0%
Top importers
  1. Slovenia31.7%
  2. Italy24.2%
  3. United States5.0%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Abaecin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Abaecin, based on the data on this page

What is Abaecin?

Abaecin is a chemical substance with the molecular formula C187H270N48O43 and a molar mass of 3,878.51 g/mol. Its CAS registry number is 123997-18-2.

What is the CAS number of Abaecin?

The CAS registry number of Abaecin is 123997-18-2.

What is the molecular formula and weight of Abaecin?

The molecular formula of Abaecin is C187H270N48O43 and its molar mass is 3,878.51 g/mol.

Is Abaecin hazardous?

No GHS hazard classification for Abaecin is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Abaecin?

Abaecin is usually classified under HS code 293399 (Heterocyclic compounds with nitrogen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Abaecin?

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What is the price of Abaecin?

Suppliers quote Abaecin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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