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

C31H45F3O3 — CID 163584333

IUPAC(1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol
SMILESC[C@H]([C@H](O)C[C@H](O)c1ccccc1)[C@H]1CC[C@H]2C3CC[C@H]4C[C@](O)(C(F)(F)F)CCC4(C)[C@H]3CCC12C
InChIInChI=1S/C31H45F3O3/c1-19(26(35)17-27(36)20-7-5-4-6-8-20)23-11-12-24-22-10-9-21-18-30(37,31(32,33)34)16-15-28(21,2)25(22)13-14-29(23,24)3/h4-8,19,21-27,35-37H,9-18H2,1-3H3/t19-,21-,22?,23+,24-,25-,26+,27-,28?,29?,30-/m0/s1
InChIKeyGKFGRNSGIADUHS-WBFNXHGNSA-N
MW522.69 g/mol
LogP7.06
Rot. Bonds5

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

(1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol (PubChem CID 163584333) has the molecular formula C31H45F3O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is (1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol
PubChem CID163584333
Molecular FormulaC31H45F3O3
Molecular Weight522.69 g/mol
Exact Mass522.33
IUPAC Name(1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol
SMILESC[C@H]([C@H](O)C[C@H](O)c1ccccc1)[C@H]1CC[C@H]2C3CC[C@H]4C[C@](O)(C(F)(F)F)CCC4(C)[C@H]3CCC12C
InChIInChI=1S/C31H45F3O3/c1-19(26(35)17-27(36)20-7-5-4-6-8-20)23-11-12-24-22-10-9-21-18-30(37,31(32,33)34)16-15-28(21,2)25(22)13-14-29(23,24)3/h4-8,19,21-27,35-37H,9-18H2,1-3H3/t19-,21-,22?,23+,24-,25-,26+,27-,28?,29?,30-/m0/s1
InChIKeyGKFGRNSGIADUHS-WBFNXHGNSA-N
XLogP7.06
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol with MolForge

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Related Compounds

(1R,3R,4S)-4-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol
CID 134455049
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-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 134455153
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S,5R)-3-hydroxy-5-phenylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158921595
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-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 134451606
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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 171642749
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-(5-methyltetrazol-2-yl)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 171642767
3-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxy-3-oxopropanoic acid
CID 178033642
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxy-7,7-dimethyloctan-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 134452048
5-[[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxymethoxy]-5-oxopentanoic acid
CID 178033749
(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 170909497
(3R,5S,8R,9S,10S,13R,14S,17R)-3-(2-hydroxy-2-phenylethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 101118005
17-(5-hydroxy-5-methylheptan-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 123338130

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol?
The IUPAC name of (1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol (CID 163584333) is (1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol.
What is the SMILES notation for (1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol?
The canonical SMILES for (1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol is C[C@H]([C@H](O)C[C@H](O)c1ccccc1)[C@H]1CC[C@H]2C3CC[C@H]4C[C@](O)(C(F)(F)F)CCC4(C)[C@H]3CCC12C.
What is the InChIKey of (1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol?
The InChIKey is GKFGRNSGIADUHS-WBFNXHGNSA-N. The full InChI is InChI=1S/C31H45F3O3/c1-19(26(35)17-27(36)20-7-5-4-6-8-20)23-11-12-24-22-10-9-21-18-30(37,31(32,33)34)16-15-28(21,2)25(22)13-14-29(23,24)3/h4-8,19,21-27,35-37H,9-18H2,1-3H3/t19-,21-,22?,23+,24-,25-,26+,27-,28?,29?,30-/m0/s1.
What are the key properties of (1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol?
(1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol has a molecular weight of 522.69 g/mol, XLogP of 7.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol is sourced from PubChem (CID 163584333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).