5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl]-3-chloro-2-hydroxybenzoic acid
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Basic information
- Standard SMILES
CC(C)CCCC(C)[C@H]1CCC2C3CCC4C[C@@H](CCCC(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CC[C@]4(C)C3CC[C@@]21C- InChIKey
OXTXLSBPWNEERJ-MJZFBSOMSA-N- Molecular formula
- C45H62Cl2O6
- Average molar mass
- 769.9 g/mol
- Monoisotopic mass
- 768.3923451
Names & identifiers
- Preferred name
- 5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl]-3-chloro-2-hydroxybenzoic acid
- IUPAC
- 5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl]-3-chloro-2-hydroxybenzoic acid
Database identifiers
- PubChem CID
- 395612
Properties
Computed structural propertiesFilling in
- XLogP
- 16.5
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 13
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,220
Related reactions
0 records
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Compound notes
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