Basic information
- CAS
64657-11-0- Standard SMILES
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1- InChIKey
OHCQJHSOBUTRHG-WWVGWVLGSA-N- Molecular formula
- C22H34O7
- Average molar mass
- 410.5 g/mol
- Monoisotopic mass
- 410.23045342
Names & identifiers
- Preferred name
- [(3R,4aR,5R,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
- IUPAC
- [(3R,4aR,5R,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
- English name
- (3R,6aα)-5α-Acetoxydodecahydro-6β,10α,10bα-trihydroxy-3,4aβ,7,7,10aβ-pentamethyl-3α-vinyl-1H-naphtho[2,1-b]pyran-1-one
- Molecular weight
- 0
Names & synonyms
NSC35708864657-11-0SCHEMBL4917705CHEMBL1990053NCI60_003231[(3R,4aR,5R,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate1H-Naphtho[2,1-b]pyran-1-one, 5-(acetyloxy)-3-ethenyldodecahydro-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-, (3R,4aR,5R,6S,6aS,10S,10aR,10bS)-(3R,6aα)-5α-Acetoxydodecahydro-6β,10α,10bα-trihydroxy-3,4aβ,7,7,10aβ-pentamethyl-3α-vinyl-1H-naphtho[2,1-b]pyran-1-one
Database identifiers
- CAS
64657-11-0- PubChem CID
- 337799
- ChEMBL
CHEMBL1990053- Nikkaji
- J18.095E
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 747
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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