[(3aR,6aS,7R,8R,10R,10aR,10bS)-3a,8,10a-trihydroxy-5-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-2,10-dimethyl-3-oxo-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-7-yl] 2-phenylacetate
Basic information
- CAS
83920-74-5- Standard SMILES
C=C(C)[C@]1(O)C[C@@H](C)[C@@]2(O)[C@@H](C=C(COC(=O)Cc3ccc(O)c(OC)c3)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]1OC(=O)Cc1ccccc1- InChIKey
GYFIHQHKEVVFMY-XAEYSEGOSA-N- Molecular formula
- C37H42O10
- Average molar mass
- 646.7 g/mol
- Monoisotopic mass
- 646.27779753
Names & identifiers
- Preferred name
- [(3aR,6aS,7R,8R,10R,10aR,10bS)-3a,8,10a-trihydroxy-5-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-2,10-dimethyl-3-oxo-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-7-yl] 2-phenylacetate
- IUPAC
- [(3aR,6aS,7R,8R,10R,10aR,10bS)-3a,8,10a-trihydroxy-5-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-2,10-dimethyl-3-oxo-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-7-yl] 2-phenylacetate
Names & synonyms
83920-74-5DTXSID201004079[(3aR,6aS,7R,8R,10R,10aR,10bS)-3a,8,10a-Trihydroxy-2,10-dimethyl-3-oxo-7-[(phenylacetyl)oxy]-8-(prop-1-en-2-yl)-3,3a,4,6a,7,8,9,10,10a,10b-decahydrobenzo[e]azulen-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate{3a,8,10a-Trihydroxy-2,10-dimethyl-3-oxo-7-[(phenylacetyl)oxy]-8-(prop-1-en-2-yl)-3,3a,4,6a,7,8,9,10,10a,10b-decahydrobenzo[e]azulen-5-yl}methyl (4-hydroxy-3-methoxyphenyl)acetateBenzeneacetic acid, 4-hydroxy-3-methoxy-, (3,3a,4,6a,7,8,9,10,10a,10b-decahydro-3a,8,10a-trihydroxy-2,10-dimethyl-8-(1-methylethenyl)-3-oxo-7-((phenylacetyl)oxy)benz(e)azulene-5-yl)methyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))-
Database identifiers
- CAS
83920-74-5- PubChem CID
- 187397
- DTXSID
DTXSID201004079
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 160 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,300
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