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

C28H45F3O2 — CID 166920575

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

(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-hydroxy-2-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 166920575) has the molecular formula C28H45F3O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-hydroxy-2-methylhexan-2-yl]-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,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-hydroxy-2-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 166920575
• Molecular Formula: C28H45F3O2
• Molecular Weight: 470.66 g/mol
• Exact Mass: 470.34
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-hydroxy-2-methylhexan-2-yl]-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](C(C)(C)CC[C@H](O)C(F)(F)F)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C28H45F3O2/c1-6-27(33)16-15-25(4)18(17-27)7-8-19-20-9-10-22(26(20,5)14-11-21(19)25)24(2,3)13-12-23(32)28(29,30)31/h7,19-23,32-33H,6,8-17H2,1-5H3/t19-,20-,21-,22+,23-,25-,26-,27-/m0/s1
• InChIKey: QYYCEMMYLQSAHJ-JYWLFOLFSA-N
• XLogP: 7.44
• 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	470.66
LogP ≤ 5	7.44
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,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-hydroxy-2-methylhexan-2-yl]-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,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-hydroxy-2-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 166920575) is (3S,8S,9S,10R,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-hydroxy-2-methylhexan-2-yl]-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,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-hydroxy-2-methylhexan-2-yl]-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,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-hydroxy-2-methylhexan-2-yl]-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](C(C)(C)CC[C@H](O)C(F)(F)F)[C@@]4(C)CC[C@@H]32)C1.

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

The InChIKey is QYYCEMMYLQSAHJ-JYWLFOLFSA-N. The full InChI is InChI=1S/C28H45F3O2/c1-6-27(33)16-15-25(4)18(17-27)7-8-19-20-9-10-22(26(20,5)14-11-21(19)25)24(2,3)13-12-23(32)28(29,30)31/h7,19-23,32-33H,6,8-17H2,1-5H3/t19-,20-,21-,22+,23-,25-,26-,27-/m0/s1.

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

(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-hydroxy-2-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 470.66 g/mol, XLogP of 7.44, 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,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-hydroxy-2-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 166920575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).