(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C31H49F5O3 — CID 134451748

About (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 134451748) has the molecular formula C31H49F5O3 and a molecular weight of 564.72 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 134451748
• Molecular Formula: C31H49F5O3
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.36
• IUPAC Name: (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](CCC1(O)CCC(OC(F)F)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C31H49F5O3/c1-19(8-13-29(37)14-9-21(10-15-29)39-26(32)33)23-6-7-24-22-5-4-20-18-30(38,31(34,35)36)17-16-27(20,2)25(22)11-12-28(23,24)3/h19-26,37-38H,4-18H2,1-3H3/t19-,20+,21?,22+,23-,24+,25+,27+,28-,29?,30+/m1/s1
• InChIKey: NFQATBQBCXJLCA-XBSDHDGASA-N
• XLogP: 8.27
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 134451748) is (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C[C@H](CCC1(O)CCC(OC(F)F)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is NFQATBQBCXJLCA-XBSDHDGASA-N. The full InChI is InChI=1S/C31H49F5O3/c1-19(8-13-29(37)14-9-21(10-15-29)39-26(32)33)23-6-7-24-22-5-4-20-18-30(38,31(34,35)36)17-16-27(20,2)25(22)11-12-28(23,24)3/h19-26,37-38H,4-18H2,1-3H3/t19-,20+,21?,22+,23-,24+,25+,27+,28-,29?,30+/m1/s1.

What are the key properties of (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 564.72 g/mol, XLogP of 8.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134451748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).