Basic information
- CAS
10473-42-4- Standard SMILES
CC(=O)OC1CCC(C)(C2CCC3(C)C(C(C)CCCC(C)C)CCC3C2CC(=O)O)C(=O)C1- InChIKey
GFTWFYLFSOGAEP-UHFFFAOYSA-N- Molecular formula
- C29H48O5
- Average molar mass
- 476.7 g/mol
- Monoisotopic mass
- 476.35017463
Names & identifiers
- Preferred name
- {5-[4-(Acetyloxy)-1-methyl-2-oxocyclohexyl]-7a-methyl-1-(6-methylheptan-2-yl)octahydro-1h-inden-4-yl}acetic acid
- IUPAC
- 2-[5-(4-acetyloxy-1-methyl-2-oxocyclohexyl)-7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
- English name
- 3β-Acetyloxy-5-oxo-5,6-secocholestan-6-oic acid
- Molecular formula
- C29H48O5
- Molecular weight
- 476.69
Names & synonyms
10473-42-4{5-[4-(acetyloxy)-1-methyl-2-oxocyclohexyl]-7a-methyl-1-(6-methylheptan-2-yl)octahydro-1h-inden-4-yl}acetic acidGFTWFYLFSOGAEP-UHFFFAOYSA-NNSC1488782-[5-(4-acetyloxy-1-methyl-2-oxocyclohexyl)-7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acidDTXSID603021135,6-Secocholestan-6-oic acid, 3beta-hydroxy-5-oxo-, acetate5,6-Secocholestan-6-oic acid, 3.beta.-hydroxy-5-oxo-, acetate5,6-Secocholestan-6-oic acid, 3-(acetyloxy)-5-oxo-, (3.beta.)-5, 3.beta.-hydroxy-5-oxo-, acetateNSC-1488785, 3-(acetyloxy)-5-oxo-, (3.beta.)-
Show more names
3β-Acetyloxy-5-oxo-5,6-secocholestan-6-oic acid1H-Indene-4-acetic acid, 5-[(1R,4S)-4-(acetyloxy)-1-methyl-2-oxocyclohexyl]-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-, (1R,3aS,4S,5S,7aR)-
[5-[4-(Acetyloxy)-1-methyl-2-oxocyclohexyl]-1-(1,5-dimethylhexyl)-7a-methyloctahydro-1H-inden-4-yl]acetic acid #
Properties
Computed structural properties
- XLogP
- 7.4
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 760
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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