(3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C31H41F3O2 — CID 70169201

IUPAC(3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@H](OCc1ccccc1C(F)(F)F)[C@H]1CCC2=C3C=C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C31H41F3O2/c1-19(36-18-20-8-6-7-9-23(20)31(32,33)34)22-11-12-24-21-10-13-26-28(2,3)27(35)15-17-30(26,5)25(21)14-16-29(22,24)4/h6-10,13,19,22,25-27,35H,11-12,14-18H2,1-5H3/t19-,22-,25+,26+,27+,29-,30-/m1/s1
InChIKeyYAEDIWGIQKTAAN-JKTXOHSASA-N
MW502.66 g/mol
LogP8.11
Rot. Bonds4

About (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 70169201) has the molecular formula C31H41F3O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID70169201
Molecular FormulaC31H41F3O2
Molecular Weight502.66 g/mol
Exact Mass502.31
IUPAC Name(3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@H](OCc1ccccc1C(F)(F)F)[C@H]1CCC2=C3C=C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C31H41F3O2/c1-19(36-18-20-8-6-7-9-23(20)31(32,33)34)22-11-12-24-21-10-13-26-28(2,3)27(35)15-17-30(26,5)25(21)14-16-29(22,24)4/h6-10,13,19,22,25-27,35H,11-12,14-18H2,1-5H3/t19-,22-,25+,26+,27+,29-,30-/m1/s1
InChIKeyYAEDIWGIQKTAAN-JKTXOHSASA-N
XLogP8.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

US11613556, Example 31
CID 134455049
US11613556, Example 13
CID 134455074
(3S,10R,13S,17S)-10,13-dimethyl-17-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44263704
Isolophanthin B
CID 53496761
US11613556, Example 79
CID 134455086
US11613556, Example 25
CID 134455087
(3R,3aR,5R,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methoxy-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracen-8-ol
CID 11384729
(2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 155931251
(1r,3s,6s,7r,10s)-3-Benzyloxy-7-isopropyl-4,10-dimethylbicyclo[4.4.0]dec-4-en-10-ol
CID 15511448
(2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol
CID 71264121
(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 147603235
[(1S,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclohexyl]methanol
CID 22885733

Frequently Asked Questions

What is the IUPAC name of (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 70169201) is (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C[C@@H](OCc1ccccc1C(F)(F)F)[C@H]1CCC2=C3C=C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is YAEDIWGIQKTAAN-JKTXOHSASA-N. The full InChI is InChI=1S/C31H41F3O2/c1-19(36-18-20-8-6-7-9-23(20)31(32,33)34)22-11-12-24-21-10-13-26-28(2,3)27(35)15-17-30(26,5)25(21)14-16-29(22,24)4/h6-10,13,19,22,25-27,35H,11-12,14-18H2,1-5H3/t19-,22-,25+,26+,27+,29-,30-/m1/s1.
What are the key properties of (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 502.66 g/mol, XLogP of 8.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 70169201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).