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Orb3212224

CAS 709043-21-0Formula C61H83N13O17S2Molar mass 1,334.54 g/mol
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Orb3212224 chemical structure, C61H83N13O17S2, CAS 709043-21-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
709043-21-0
Formula
C61H83N13O17S2
Molar mass
1,334.54 g/mol
HS code
293499
Category
Peptides

What is Orb3212224?

Plain description, key identifiers and synonyms

Orb3212224 is a chemical substance with the molecular formula C61H83N13O17S2 and a molar mass of 1,334.54 g/mol. Its CAS registry number is 709043-21-0. The IUPAC name is (2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
CAS number
709043-21-0
Molecular formula
C61H83N13O17S2
InChIKey
FDLZDICIGDNHPK-JVCBUBMQSA-N
InChI
InChI=1S/C61H83N13O17S2/c1-35(75)52-60(89)69-48(59(88)71-53(36(2)76)61(90)91)34-93-92-33-47(68-55(84)44(26-37-10-4-3-5-11-37)64-49(78)30-72-20-22-73(31-50(79)80)24-25-74(23-21-72)32-51(81)82)58(87)66-45(27-38-15-17-40(77)18-16-38)56(85)67-46(28-39-29-63-42-13-7-6-12-41(39)42)57(86)65-43(54(83)70-52)14-8-9-19-62/h3-7,10-13,15-18,29,35-36,43-48,52-53,63,75-77H,8-9,14,19-28,30-34,62H2,1-2H3,(H,64,78)(H,65,86)(H,66,87)(H,67,85)(H,68,84)(H,69,89)(H,70,83)(H,71,88)(H,79,80)(H,81,82)(H,90,91)/t35-,36-,43+,44-,45+,46-,47+,48+,52+,53+/m1/s1
Canonical SMILES
CC(O)C(NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1)C(=O)O
Isomeric SMILES
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CC6)CC(=O)O)CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)O

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
1,334.54 g/molcalc.
Exact mass
1,333.5471 Dacalc.
LogP (octanol/water)
-2.76calc.
Topological polar surface area
456.9 Ųcalc.
Hydrogen bond donors
16calc.
Hydrogen bond acceptors
20calc.
Rotatable bonds
24calc.
Heavy atoms
93calc.
Rings
6calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.49calc.
Formal charge
0calc.
Stereocentres
10calc.
Lipinski rule of five
Fails (3 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1CNC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)CN2CCNCCNCC2)CSSCCN1

O=C1CNC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)CN2CCNCCNCC2)CSSCCN1

6 rings, 66 atoms.

1 other chemical share this scaffold

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.

Orb3212224 suppliers

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Orb3212224 price

Indicative price range per kg from live supplier offers

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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 Orb3212224 is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Orb3212224 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb3212224, based on the data on this page

What is Orb3212224?

Orb3212224 is a chemical substance with the molecular formula C61H83N13O17S2 and a molar mass of 1,334.54 g/mol. Its CAS registry number is 709043-21-0.

What is the CAS number of Orb3212224?

The CAS registry number of Orb3212224 is 709043-21-0.

What is the molecular formula and weight of Orb3212224?

The molecular formula of Orb3212224 is C61H83N13O17S2 and its molar mass is 1,334.54 g/mol.

Is Orb3212224 hazardous?

No GHS hazard classification for Orb3212224 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 Orb3212224?

Orb3212224 is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb3212224?

Post a free request on CompoundList and suppliers of Orb3212224 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb3212224?

Suppliers quote Orb3212224 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Orb3212224

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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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