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

C32H48O2 — CID 139401247

About (3S,8S,9S,10R,13R,14S,17R)-17-[(5S)-5-hydroxy-6-phenylhexan-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-[(5S)-5-hydroxy-6-phenylhexan-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 139401247) has the molecular formula C32H48O2 and a molecular weight of 464.73 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(5S)-5-hydroxy-6-phenylhexan-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-[(5S)-5-hydroxy-6-phenylhexan-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: 139401247
• Molecular Formula: C32H48O2
• Molecular Weight: 464.73 g/mol
• Exact Mass: 464.37
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(5S)-5-hydroxy-6-phenylhexan-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(CC[C@H](O)Cc1ccccc1)[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/C32H48O2/c1-22(10-12-25(33)20-23-8-6-5-7-9-23)27-14-15-28-26-13-11-24-21-30(2,34)18-19-31(24,3)29(26)16-17-32(27,28)4/h5-9,11,22,25-29,33-34H,10,12-21H2,1-4H3/t22?,25-,26-,27+,28-,29-,30-,31-,32+/m0/s1
• InChIKey: SJDZQKCZZGJJTG-JMGLGIHHSA-N
• XLogP: 7.34
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.73
LogP ≤ 5	7.34
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-[(5S)-5-hydroxy-6-phenylhexan-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-[(5S)-5-hydroxy-6-phenylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 139401247) is (3S,8S,9S,10R,13R,14S,17R)-17-[(5S)-5-hydroxy-6-phenylhexan-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-[(5S)-5-hydroxy-6-phenylhexan-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-[(5S)-5-hydroxy-6-phenylhexan-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(CC[C@H](O)Cc1ccccc1)[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-[(5S)-5-hydroxy-6-phenylhexan-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 SJDZQKCZZGJJTG-JMGLGIHHSA-N. The full InChI is InChI=1S/C32H48O2/c1-22(10-12-25(33)20-23-8-6-5-7-9-23)27-14-15-28-26-13-11-24-21-30(2,34)18-19-31(24,3)29(26)16-17-32(27,28)4/h5-9,11,22,25-29,33-34H,10,12-21H2,1-4H3/t22?,25-,26-,27+,28-,29-,30-,31-,32+/m0/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[(5S)-5-hydroxy-6-phenylhexan-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-[(5S)-5-hydroxy-6-phenylhexan-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 464.73 g/mol, XLogP of 7.34, 6 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-[(5S)-5-hydroxy-6-phenylhexan-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 139401247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).