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

C60H106O4 — CID 167637731

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

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 167637731) has the molecular formula C60H106O4 and a molecular weight of 891.50 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 167637731
• Molecular Formula: C60H106O4
• Molecular Weight: 891.50 g/mol
• Exact Mass: 890.81
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CCCC(O)(CCC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.CCCC(O)(CCC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H54O2.C30H52O2/c2*1-6-15-30(32,16-7-2)19-12-21(3)25-10-11-26-24-9-8-22-20-23(31)13-17-28(22,4)27(24)14-18-29(25,26)5/h21-27,31-32H,6-20H2,1-5H3;8,21,23-27,31-32H,6-7,9-20H2,1-5H3/t21-,22?,23+,24+,25-,26+,27+,28+,29-;21-,23+,24+,25-,26+,27+,28+,29-/m11/s1
• InChIKey: OSFMKGYGXFLFHK-PHLUVOFYSA-N
• XLogP: 15.43
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.50
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 167637731) is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CCCC(O)(CCC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.CCCC(O)(CCC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is OSFMKGYGXFLFHK-PHLUVOFYSA-N. The full InChI is InChI=1S/C30H54O2.C30H52O2/c2*1-6-15-30(32,16-7-2)19-12-21(3)25-10-11-26-24-9-8-22-20-23(31)13-17-28(22,4)27(24)14-18-29(25,26)5/h21-27,31-32H,6-20H2,1-5H3;8,21,23-27,31-32H,6-7,9-20H2,1-5H3/t21-,22?,23+,24+,25-,26+,27+,28+,29-;21-,23+,24+,25-,26+,27+,28+,29-/m11/s1.

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

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 891.50 g/mol, XLogP of 15.43, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 167637731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).