3,7-Dihydroxy-1-oxo-7,20-epoxykaur-16-ene-6,15-diyl diacetate

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Basic information

CAS: 116513-89-4
Standard SMILES: C=C1[C@H]2CC[C@H]3C45CO[C@@](O)([C@@H](OC(C)=O)[C@@H]4C(C)(C)[C@@H](O)CC5=O)C3(C2)[C@@H]1OC(C)=O
InChIKey: NVVCDJSBEQXSFA-MJPCRGGLSA-N
Molecular formula: C24H32O8
Average molar mass: 448.5 g/mol
Monoisotopic mass: 448.20971797

Names & identifiers

Preferred name: 3,7-Dihydroxy-1-oxo-7,20-epoxykaur-16-ene-6,15-diyl diacetate
IUPAC: [(2S,5S,7R,9R,10S,11R,13S)-7-acetyloxy-9,13-dihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate

Names & synonyms

116513-89-4DTXSID909220853,7-Dihydroxy-1-oxo-7,20-epoxykaur-16-ene-6,15-diyl diacetate(10xi)-3,7-Dihydroxy-1-oxo-3beta,5beta,6beta,7alpha,9beta,15beta-7,20-epoxykaur-16-ene-6,15-diyl diacetate

Database identifiers

CAS: 116513-89-4
PubChem CID: 189407
DTXSID: DTXSID90922085

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 119 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 32
Formal charge: 0
Complexity: 925

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Compound notes

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