(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C31H54O2 — CID 138605763

About (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 138605763) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 138605763
• Molecular Formula: C31H54O2
• Molecular Weight: 458.77 g/mol
• Exact Mass: 458.41
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)C(C)C(CO)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C31H54O2/c1-20(2)22(4)23(19-32)9-8-21(3)26-12-13-27-25-11-10-24-18-29(5,33)16-17-30(24,6)28(25)14-15-31(26,27)7/h10,20-23,25-28,32-33H,8-9,11-19H2,1-7H3/t21-,22?,23?,25+,26-,27+,28+,29+,30+,31-/m1/s1
• InChIKey: BNPZWNRENSMNJU-VITWVXJBSA-N
• XLogP: 7.63
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.77
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 138605763) is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC(C)C(C)C(CO)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(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-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is BNPZWNRENSMNJU-VITWVXJBSA-N. The full InChI is InChI=1S/C31H54O2/c1-20(2)22(4)23(19-32)9-8-21(3)26-12-13-27-25-11-10-24-18-29(5,33)16-17-30(24,6)28(25)14-15-31(26,27)7/h10,20-23,25-28,32-33H,8-9,11-19H2,1-7H3/t21-,22?,23?,25+,26-,27+,28+,29+,30+,31-/m1/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 458.77 g/mol, XLogP of 7.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 138605763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).