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

C31H46O2 — CID 124896969

About (3S,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-hydroxy-5-phenylhexan-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,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-hydroxy-5-phenylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 124896969) has the molecular formula C31H46O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is (3S,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-hydroxy-5-phenylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-hydroxy-5-phenylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 124896969
• Molecular Formula: C31H46O2
• Molecular Weight: 450.71 g/mol
• Exact Mass: 450.35
• IUPAC Name: (3S,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-hydroxy-5-phenylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](CC[C@@](C)(O)c1ccccc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C31H46O2/c1-21(14-19-31(4,33)22-8-6-5-7-9-22)26-12-13-27-25-11-10-23-20-24(32)15-17-29(23,2)28(25)16-18-30(26,27)3/h5-10,21,24-28,32-33H,11-20H2,1-4H3/t21-,24+,25-,26+,27-,28-,29+,30-,31-/m1/s1
• InChIKey: YTYFNWLHEUUCIW-GLCHRNDUSA-N
• XLogP: 7.25
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.71
LogP ≤ 5	7.25
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,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-hydroxy-5-phenylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-hydroxy-5-phenylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 124896969) is (3S,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-hydroxy-5-phenylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-hydroxy-5-phenylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](CC[C@@](C)(O)c1ccccc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C.

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

The InChIKey is YTYFNWLHEUUCIW-GLCHRNDUSA-N. The full InChI is InChI=1S/C31H46O2/c1-21(14-19-31(4,33)22-8-6-5-7-9-22)26-12-13-27-25-11-10-23-20-24(32)15-17-29(23,2)28(25)16-18-30(26,27)3/h5-10,21,24-28,32-33H,11-20H2,1-4H3/t21-,24+,25-,26+,27-,28-,29+,30-,31-/m1/s1.

What are the key properties of (3S,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-hydroxy-5-phenylhexan-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,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-hydroxy-5-phenylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 450.71 g/mol, XLogP of 7.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-hydroxy-5-phenylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 124896969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).