Acnistin E

HCID 73054

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Basic information

CAS: 76994-39-3
Standard SMILES: C[C@]12CC([C@]3(O)CC[C@H]4[C@@H]5C[C@H]6O[C@]67[C@@H](O)C=CC(=O)[C@]7(C)[C@H]5CC[C@@]43C)[C@H](C1)OC(=O)[C@]2(C)O
InChIKey: FKQUQCYOBZEPTK-LOBFLEJSSA-N
Molecular formula: C28H38O7
Average molar mass: 486.6 g/mol
Monoisotopic mass: 486.26175355

Overview

structure given in first source; RN given refers to (4beta,5beta,6beta,17beta,17(1R,4R,5R,7S))-isomer

Names & identifiers

Preferred name: Acnistin E
IUPAC: (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S,4R,5S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

Names & synonyms

Acnistin E76994-39-3RefChem:109285(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S,4R,5S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-oneAcnistin-E(4S,4aR,5aR,6aS,6bS,9R,9aS,11aS,11bR)-NSC 324043Androst-2-en-1-one, 5,6-epoxy-4,17-dihydroxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxobicyclo(3.2.1)oct-7-yl)-, (4beta,5beta,6,beta,17beta,17(1R,4R,5R,7S))-Cyclopenta[1,2]phenanthro[8a,9-b]oxiren-1(4H)-one, 5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-dodecahydro-4,9-dihydroxy-9-[(1S,4R,5S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]oct-7-yl]-9a,11b-dimethyl-, (4S,4aR,5aR,6aS,6bS,9R,9aS,11aS,11bR)-dihydroxy-[(1S,4R,5S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-dimethyl-[?]one

Database identifiers

CAS: 76994-39-3
PubChem CID: 73054

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 117 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 1
Heavy atoms: 35
Formal charge: 0
Complexity: 1,070

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