Mycotoxin BZR component B1

HCID 178562

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Basic information

CAS: 140715-94-2
Standard SMILES: CCC(C)C1C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(CO)C(=O)OC(C(C)C)C(=O)N(C)C(C)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)O)C(=O)NC(CC(C)C)C(=O)N1C
InChIKey: NZTGVGORBGCOFL-UHFFFAOYSA-N
Molecular formula: C48H85N7O13
Average molar mass: 968.2 g/mol
Monoisotopic mass: 967.62053579

Overview

BZR-cotoxin I is a cyclodepsipeptide.

Names & identifiers

Preferred name: Mycotoxin BZR component B1
IUPAC: 18-butan-2-yl-24-(1-hydroxyethyl)-9-(hydroxymethyl)-3,4,13,16,19,25-hexamethyl-12,21-bis(2-methylpropyl)-6,15,27-tri(propan-2-yl)-1,7-dioxa-4,10,13,16,19,22,25-heptazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone

Names & synonyms

BZR-cotoxin I140715-94-2Mycotoxin BZR component B1DTXSID90930908CHEBI:19824618-butan-2-yl-24-(1-hydroxyethyl)-9-(hydroxymethyl)-3,4,13,16,19,25-hexamethyl-12,21-bis(2-methylpropyl)-6,15,27-tri(propan-2-yl)-1,7-dioxa-4,10,13,16,19,22,25-heptazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone1,7-Dioxa-4,10,13,16,19,22,25-heptaazacycloheptacosane- 2,5,8,11,14,17,20,23,26-nonone, 24-(1-hydroxyethyl)-9-(hydroxymethyl)- 3,4,13,16,19,25-hexamethyl-6,15,27-tris(1-methylethyl)-18-(1-methylpropyl)-12,21-bis(2-methylpropyl)-18-(Butan-2-yl)-11,23-dihydroxy-24-(1-hydroxyethyl)-9-(hydroxymethyl)-3,4,13,16,19,25-hexamethyl-12,21-bis(2-methylpropyl)-6,15,27-tri(propan-2-yl)-1,7-dioxa-4,10,13,16,19,22,25-heptaazacycloheptacosa-10,22-diene-2,5,8,14,17,20,26-heptone

Database identifiers

CAS: 140715-94-2
PubChem CID: 178562
DTXSID: DTXSID90930908
ChEBI: CHEBI:198246

Properties

Computed structural properties

XLogP: 6.1
Topological polar surface area: 253 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 13
Rotatable bonds: 11
Heavy atoms: 68
Formal charge: 0
Complexity: 1,770

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Compound notes

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