(3S,8S,9S,10R,13R,14S,17S)-3-ethyl-17-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C31H45FO2 — CID 166789716

About (3S,8S,9S,10R,13R,14S,17S)-3-ethyl-17-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17S)-3-ethyl-17-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 166789716) has the molecular formula C31H45FO2 and a molecular weight of 468.70 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17S)-3-ethyl-17-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-10,13-dimethyl-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,17S)-3-ethyl-17-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 166789716
• Molecular Formula: C31H45FO2
• Molecular Weight: 468.70 g/mol
• Exact Mass: 468.34
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17S)-3-ethyl-17-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](CCC[C@@H](O)c5ccc(F)cc5)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C31H45FO2/c1-4-31(34)19-18-30(3)23(20-31)10-14-25-26-15-11-22(29(26,2)17-16-27(25)30)6-5-7-28(33)21-8-12-24(32)13-9-21/h8-10,12-13,22,25-28,33-34H,4-7,11,14-20H2,1-3H3/t22-,25-,26-,27-,28+,29+,30-,31-/m0/s1
• InChIKey: WTNTUHOWFPDLAY-KWASFTKFSA-N
• XLogP: 7.75
• 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	468.70
LogP ≤ 5	7.75
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,17S)-3-ethyl-17-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-10,13-dimethyl-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,17S)-3-ethyl-17-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 166789716) is (3S,8S,9S,10R,13R,14S,17S)-3-ethyl-17-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-10,13-dimethyl-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,17S)-3-ethyl-17-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-10,13-dimethyl-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,17S)-3-ethyl-17-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](CCC[C@@H](O)c5ccc(F)cc5)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of (3S,8S,9S,10R,13R,14S,17S)-3-ethyl-17-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is WTNTUHOWFPDLAY-KWASFTKFSA-N. The full InChI is InChI=1S/C31H45FO2/c1-4-31(34)19-18-30(3)23(20-31)10-14-25-26-15-11-22(29(26,2)17-16-27(25)30)6-5-7-28(33)21-8-12-24(32)13-9-21/h8-10,12-13,22,25-28,33-34H,4-7,11,14-20H2,1-3H3/t22-,25-,26-,27-,28+,29+,30-,31-/m0/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17S)-3-ethyl-17-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

(3S,8S,9S,10R,13R,14S,17S)-3-ethyl-17-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 468.70 g/mol, XLogP of 7.75, 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,17S)-3-ethyl-17-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 166789716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).