(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol);(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal

C95H138F18O8 — CID 159931909

About (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol);(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal

(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol);(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal (PubChem CID 159931909) has the molecular formula C95H138F18O8 and a molecular weight of 1750.10 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol);(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol);(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
• PubChem CID: 159931909
• Molecular Formula: C95H138F18O8
• Molecular Weight: 1750.10 g/mol
• Exact Mass: 1749.01
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol);(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
• SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](O)C(F)(F)F.C[C@H](C=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H]([C@@H](O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H]([C@@H](O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/3C24H34F6O2.C23H36O2/c3*1-13(19(31)23(25,26)27)16-6-7-17-15-5-4-14-12-22(32,24(28,29)30)11-10-20(14,2)18(15)8-9-21(16,17)3;1-15(14-24)18-7-8-19-17-6-5-16-13-21(2,25)11-12-22(16,3)20(17)9-10-23(18,19)4/h3*4,13,15-19,31-32H,5-12H2,1-3H3;5,14-15,17-20,25H,6-13H2,1-4H3/t2*13-,15-,16+,17-,18-,19+,20-,21+,22-;13-,15-,16+,17-,18-,19-,20-,21+,22-;15-,17+,18-,19+,20+,21+,22+,23-/m0001/s1
• InChIKey: NZTDEZBSIYQVPV-HDXZAJDRSA-N
• XLogP: 24.41
• TPSA: 158.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.10
LogP ≤ 5	24.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol);(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal?

The IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol);(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal (CID 159931909) is (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol);(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal.

What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol);(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal?

The canonical SMILES for (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol);(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal is C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](O)C(F)(F)F.C[C@H](C=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H]([C@@H](O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H]([C@@H](O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol);(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal?

The InChIKey is NZTDEZBSIYQVPV-HDXZAJDRSA-N. The full InChI is InChI=1S/3C24H34F6O2.C23H36O2/c3*1-13(19(31)23(25,26)27)16-6-7-17-15-5-4-14-12-22(32,24(28,29)30)11-10-20(14,2)18(15)8-9-21(16,17)3;1-15(14-24)18-7-8-19-17-6-5-16-13-21(2,25)11-12-22(16,3)20(17)9-10-23(18,19)4/h3*4,13,15-19,31-32H,5-12H2,1-3H3;5,14-15,17-20,25H,6-13H2,1-4H3/t2*13-,15-,16+,17-,18-,19+,20-,21+,22-;13-,15-,16+,17-,18-,19-,20-,21+,22-;15-,17+,18-,19+,20+,21+,22+,23-/m0001/s1.

What are the key properties of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol);(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal?

(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol);(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal has a molecular weight of 1750.10 g/mol, XLogP of 24.41, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol);(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal is sourced from PubChem (CID 159931909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).