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

C31H52O3 — CID 58942801

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

(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (PubChem CID 58942801) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

Molecular Properties

• Compound Name: (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
• PubChem CID: 58942801
• Molecular Formula: C31H52O3
• Molecular Weight: 472.75 g/mol
• Exact Mass: 472.39
• IUPAC Name: (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
• SMILES: C=CCO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](OCC=C)[C@]2(C)[C@@H]([C@H](C)CCCC)CC[C@@H]12
• InChI: InChI=1S/C31H52O3/c1-7-10-11-21(4)24-12-13-25-29-26(20-28(31(24,25)6)34-17-9-3)30(5)15-14-23(33-16-8-2)18-22(30)19-27(29)32/h8-9,21-29,32H,2-3,7,10-20H2,1,4-6H3/t21-,22+,23-,24-,25+,26+,27-,28+,29+,30+,31-/m1/s1
• InChIKey: XJJFTLFZKUDGJF-OZIGVYFBSA-N
• XLogP: 7.19
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.75
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (CID 58942801) is (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

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

The canonical SMILES for (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is C=CCO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](OCC=C)[C@]2(C)[C@@H]([C@H](C)CCCC)CC[C@@H]12.

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

The InChIKey is XJJFTLFZKUDGJF-OZIGVYFBSA-N. The full InChI is InChI=1S/C31H52O3/c1-7-10-11-21(4)24-12-13-25-29-26(20-28(31(24,25)6)34-17-9-3)30(5)15-14-23(33-16-8-2)18-22(30)19-27(29)32/h8-9,21-29,32H,2-3,7,10-20H2,1,4-6H3/t21-,22+,23-,24-,25+,26+,27-,28+,29+,30+,31-/m1/s1.

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

(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol has a molecular weight of 472.75 g/mol, XLogP of 7.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is sourced from PubChem (CID 58942801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).