Hormothamnin A

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Basic information

CAS: 120500-21-2
Standard SMILES: C/C=C1\NC(=O)C(CCO)NC(=O)CC(CCCCC)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCO)NC(=O)C2CC(O)CN2C1=O
InChIKey: AQBJITSSPIIUAM-QVGWBTEESA-N
Molecular formula: C60H97N11O14
Average molar mass: 1,196.5 g/mol
Monoisotopic mass: 1,195.72164681

Overview

from Hormothamnion enteromorphoides; cyclic undecapeptide

Names & identifiers

Preferred name: Hormothamnin A
IUPAC: (3Z)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone
English name: hormothamnin A
Molecular formula: C60H97N11O14
Molecular weight: 1196.48

Names & synonyms

Hormothamnin A120500-21-2DTXSID001046497RefChem:923065DTXCID701528323(3Z,6S,9R,15S,18R,21S,24R,27R,30S,33S,35R)-27-benzyl-18,21-bis((2S)-butan-2-yl)-3-ethylidene-35-hydroxy-6,30-bis(2-hydroxyethyl)-15,24-bis(2-methylpropyl)-9-pentyl-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo(31.3.0)hexatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone(3Z)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undeconeHormothamnin A (9CI)

Database identifiers

CAS: 120500-21-2
PubChem CID: 6440066
DTXSID: DTXSID001046497

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 372 Å²
Hydrogen bond donors: 13
Hydrogen bond acceptors: 14
Rotatable bonds: 18
Heavy atoms: 85
Formal charge: 0
Complexity: 2,280

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Compound notes

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