[(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate

C26H36O3 — CID 99572082

About [(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate

[(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate (PubChem CID 99572082) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is [(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
• PubChem CID: 99572082
• Molecular Formula: C26H36O3
• Molecular Weight: 396.57 g/mol
• Exact Mass: 396.27
• IUPAC Name: [(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
• SMILES: C[C@@]12CCC[C@H]1[C@@H]1[C@@H](OC(=O)c3ccccc3)C[C@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC2
• InChI: InChI=1S/C26H36O3/c1-25-12-6-9-20(25)23-21(11-13-25)26(2)14-10-19(27)15-18(26)16-22(23)29-24(28)17-7-4-3-5-8-17/h3-5,7-8,18-23,27H,6,9-16H2,1-2H3/t18-,19-,20+,21+,22+,23+,25+,26+/m1/s1
• InChIKey: XUOUHDBVBHWSFC-DHCXFDNTSA-N
• XLogP: 5.62
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.57
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate?

The IUPAC name of [(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate (CID 99572082) is [(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate.

What is the SMILES notation for [(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate?

The canonical SMILES for [(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate is C[C@@]12CCC[C@H]1[C@@H]1[C@@H](OC(=O)c3ccccc3)C[C@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC2.

What is the InChIKey of [(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate?

The InChIKey is XUOUHDBVBHWSFC-DHCXFDNTSA-N. The full InChI is InChI=1S/C26H36O3/c1-25-12-6-9-20(25)23-21(11-13-25)26(2)14-10-19(27)15-18(26)16-22(23)29-24(28)17-7-4-3-5-8-17/h3-5,7-8,18-23,27H,6,9-16H2,1-2H3/t18-,19-,20+,21+,22+,23+,25+,26+/m1/s1.

What are the key properties of [(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate?

[(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate has a molecular weight of 396.57 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate is sourced from PubChem (CID 99572082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).