Cervinomycin A1 triacetate

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Basic information

CAS: 104015-33-0
Standard SMILES: COc1cc2oc3c(OC(C)=O)c4ccc5cc6c(c(OC(C)=O)c5c4c(OC(C)=O)c3c(=O)c2cc1OC)C(=O)N1CCOC1(C)C6
InChIKey: DXKVVOOSWPPRHD-UHFFFAOYSA-N
Molecular formula: C35H29NO12
Average molar mass: 655.6 g/mol
Monoisotopic mass: 655.16897536

Overview

chemically modified cervinomycin A1; structure given in first source

Names & identifiers

Preferred name: Cervinomycin A1 triacetate
IUPAC: (3,29-diacetyloxy-23,24-dimethoxy-10-methyl-5,27-dioxo-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,15,18,21,23,25,28-decaen-18-yl) acetate
English name: cervinomycin A1 triacetate
Molecular formula: C35H29NO12
Molecular weight: 655.609

Names & synonyms

Cervinomycin A1 triacetate104015-33-0RefChem:918274NIOSH/FK8980200DTXSID00908719Cervinomycin A(sub 1), triacetateFK8980200011,12-Dimethoxy-3a-methyl-14,17-dioxo-1,2,3a,4,14,17-hexahydro[1]benzopyrano[2',3':6,7]naphtho[2,1-g][1,3]oxazolo[3,2-b]isoquinoline-8,15,16-triyl triacetate

Database identifiers

CAS: 104015-33-0
PubChem CID: 196606
DTXSID: DTXSID00908719

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 153 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 12
Rotatable bonds: 8
Heavy atoms: 48
Formal charge: 0
Complexity: 1,340

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Compound notes

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