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

C27H46O2 — CID 167490562

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

(3S,8S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-3,10-dimethyl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 167490562) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-3,10-dimethyl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-3,10-dimethyl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 167490562
• Molecular Formula: C27H46O2
• Molecular Weight: 402.66 g/mol
• Exact Mass: 402.35
• IUPAC Name: (3S,8S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-3,10-dimethyl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]1CC[C@H]1[C@H]2CC=C2C[C@@](C)(O)CC[C@@]21C
• InChI: InChI=1S/C27H46O2/c1-17(2)25(28)13-6-18(3)20-9-10-22-21(20)11-12-24-23(22)8-7-19-16-26(4,29)14-15-27(19,24)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22-,23+,24+,25+,26+,27+/m1/s1
• InChIKey: GBGDJOVPXUJJTR-IHOXMYNQSA-N
• XLogP: 6.36
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.66
LogP ≤ 5	6.36
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,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-3,10-dimethyl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-3,10-dimethyl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 167490562) is (3S,8S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-3,10-dimethyl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-3,10-dimethyl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]1CC[C@H]1[C@H]2CC=C2C[C@@](C)(O)CC[C@@]21C.

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

The InChIKey is GBGDJOVPXUJJTR-IHOXMYNQSA-N. The full InChI is InChI=1S/C27H46O2/c1-17(2)25(28)13-6-18(3)20-9-10-22-21(20)11-12-24-23(22)8-7-19-16-26(4,29)14-15-27(19,24)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22-,23+,24+,25+,26+,27+/m1/s1.

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

(3S,8S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-3,10-dimethyl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 402.66 g/mol, XLogP of 6.36, 5 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,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-3,10-dimethyl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 167490562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).