Bistratamide A

HCID 149084

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Basic information

CAS: 120853-13-6
Standard SMILES: CC(C)[C@@H]1NC(=O)C2CSC(=N2)[C@H](Cc2ccccc2)NC(=O)C2CSC(=N2)[C@H](C)NC(=O)[C@H]2N=C1O[C@@H]2C
InChIKey: WNSIWZVQPOAVNY-XKYJWWAMSA-N
Molecular formula: C27H34N6O4S2
Average molar mass: 570.7 g/mol
Monoisotopic mass: 570.20829593

Overview

from Lissoclinum bistratum; structure given in first source

Names & identifiers

Preferred name: Bistratamide A
IUPAC: (4S,7R,8S,11S,18S)-18-benzyl-7,11-dimethyl-4-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione
English name: bistratamide A
Molecular formula: C27H34N6O4S2
Molecular weight: 570.72666

Names & synonyms

Bistratamide A120853-13-6DTXSID009235836-Oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo(17.2.1.15,8.112,15)tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione, 7,11-dimethyl-4-(1-methylethyl)-18-(phenylmethyl)-, (4S-(4R*,7S*,8R*,11R*,18R*))-RefChem:120535DTXCID901352433(4S,7R,8S)-18-benzyl-7,11-dimethyl-4-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo(17.2.1.15,8.112,15)tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione(4S,7R,8S,11S,18S)-18-benzyl-7,11-dimethyl-4-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione(1~4~S,1~5~R,2S,6S,10S)-6-Benzyl-1~5~,10-dimethyl-2-(propan-2-yl)-3,7,11-triaza-1(2,4)-[1,3]oxazola-5,9(4,2)-di([1,3]thiazola)cyclododecaphane-4,8,12-trione

Database identifiers

CAS: 120853-13-6
PubChem CID: 149084
DTXSID: DTXSID00923583
ChEMBL: CHEMBL29677

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 184 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 9
Rotatable bonds: 3
Heavy atoms: 39
Formal charge: 0
Complexity: 1,070

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