Basic information
- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
VVNXTBIIXXNPCX-KAXFFRCJSA-N- Molecular formula
- C30H54O5Si
- Average molar mass
- 522.8 g/mol
- Monoisotopic mass
- 522.37405135
Names & identifiers
- Preferred name
- 3alpha-(t-Butyldimethylsilyloxy)-7alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid
- IUPAC
- (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Names & synonyms
SCHEMBL10951275VVNXTBIIXXNPCX-KAXFFRCJSA-N3alpha-(t-butyldimethylsilyloxy)-7alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid
Database identifiers
- PubChem CID
- 70479218
Properties
Computed structural properties
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 823
Related reactions
2 records
Compound notes
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