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Heterocyclic compounds

Theopalauamide

CAS 180749-11-5Formula C76H99BrN16O27Molar mass 1,748.62 g/mol
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Theopalauamide chemical structure, C76H99BrN16O27, CAS 180749-11-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
180749-11-5
Formula
C76H99BrN16O27
Molar mass
1,748.62 g/mol
HS code
293499
Category
Heterocyclic compounds

What is Theopalauamide?

Plain description, key identifiers and synonyms

Theopalauamide is a glycopeptide and a homodetic cyclic peptide. It has a role as an antifungal agent.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44-tridecaza-46-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),45-diene-7-carboxylate
CAS number
180749-11-5
Molecular formula
C76H99BrN16O27
InChIKey
WYWWBYFHNAICRK-OYJWPUFYSA-N
InChI
InChI=1S/C76H99BrN16O27/c1-35(17-18-38-11-6-4-7-12-38)23-51(98)44-27-56(102)82-49(31-94)69(112)87-48-30-92-29-42(93(34-92)75-63(106)62(105)60(103)53(33-96)120-75)25-46(66(109)90-58(37(3)97)73(116)88-50(32-95)70(113)85-45(65(108)84-44)24-39-13-8-5-9-14-39)81-55(101)16-10-15-43(76(118)119)83-71(114)52(99)28-80-72(115)57(36(2)40-19-21-41(77)22-20-40)89-74(117)59(61(104)64(79)107)91-67(110)47(26-54(78)100)86-68(48)111/h4-9,11-14,17-23,29,34,36-37,43-53,57-63,75,94-99,103-106H,10,15-16,24-28,30-33H2,1-3H3,(H16-,78,79,80,81,82,83,84,85,86,87,88,89,90,91,100,101,102,107,108,109,110,111,112,113,114,115,116,117,118,119)/b18-17+,35-23+/t36-,37-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1
Canonical SMILES
CC(C=Cc1ccccc1)=CC(O)C1CC(=O)NC(CO)C(=O)NC2C[n+]3cc(n(C4OC(CO)C(O)C(O)C4O)c3)CC(NC(=O)CCCC(C(=O)[O-])NC(=O)C(O)CNC(=O)C(C(C)c3ccc(Br)cc3)NC(=O)C(C(O)C(N)=O)NC(=O)C(CC(N)=O)NC2=O)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(Cc2ccccc2)C(=O)N1
Isomeric SMILES
C[C@H]([C@H]1C(=O)NC[C@H](C(=O)N[C@@H](CCCC(=O)N[C@H]2CC3=C[N+](=CN3[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@H](C(=O)N)O)CC(=O)N)NC(=O)[C@@H](NC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@H](C)O)CO)CC5=CC=CC=C5)[C@H](/C=C(\C)/C=C/C6=CC=CC=C6)O)CO)C(=O)[O-])O)C7=CC=C(C=C7)Br

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
1,748.62 g/molcalc.
Exact mass
1,746.6049 Dacalc.
LogP (octanol/water)
-11.65calc.
Topological polar surface area
695.9 Ųcalc.
Hydrogen bond donors
24calc.
Hydrogen bond acceptors
27calc.
Rotatable bonds
18calc.
Heavy atoms
120calc.
Rings
7calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.47calc.
Formal charge
0calc.
Stereocentres
21calc.
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=C1CCNC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)C2C[n+]3cc(n(C4CCCCO4)c3)CC(NC(=O)CCCCN1)C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC=CC=Cc1ccccc1)CC(=O)NCC(=O)N2

O=C1CCNC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)C2C[n+]3cc(n(C4CCCCO4)c3)CC(NC(=O)CCCCN1)C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC=CC=Cc1ccccc1)CC(=O)NCC(=O)N2

7 rings, 91 atoms.

2 other chemicals 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.

Theopalauamide suppliers

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Theopalauamide 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

Roles

  • antifungal agent
  • antimicrobial agent

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 Theopalauamide 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 Theopalauamide is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Theopalauamide?

Theopalauamide is a glycopeptide and a homodetic cyclic peptide. It has a role as an antifungal agent.

What is the CAS number of Theopalauamide?

The CAS registry number of Theopalauamide is 180749-11-5.

What is the molecular formula and weight of Theopalauamide?

The molecular formula of Theopalauamide is C76H99BrN16O27 and its molar mass is 1,748.62 g/mol.

What is Theopalauamide used for?

Known uses and roles of Theopalauamide include antifungal agent and antimicrobial agent.

Is Theopalauamide hazardous?

No GHS hazard classification for Theopalauamide 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 Theopalauamide?

Theopalauamide 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 Theopalauamide?

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What is the price of Theopalauamide?

Suppliers quote Theopalauamide 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 Theopalauamide

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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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