(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S,2S)-1-(3,5-difluorophenyl)-1-methoxypropan-2-yl]-3-methoxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

C31H43F5O2 — CID 178033646

IUPAC(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S,2S)-1-(3,5-difluorophenyl)-1-methoxypropan-2-yl]-3-methoxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESCO[C@H](c1cc(F)cc(F)c1)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](OC)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H43F5O2/c1-18(27(37-4)19-14-21(32)16-22(33)15-19)24-8-9-25-23-7-6-20-17-30(38-5,31(34,35)36)13-12-28(20,2)26(23)10-11-29(24,25)3/h14-16,18,20,23-27H,6-13,17H2,1-5H3/t18-,20+,23-,24+,25-,26-,27-,28-,29+,30+/m0/s1
InChIKeyYLJBCDNBGSJRCY-CUDPNDJDSA-N
MW542.67 g/mol
LogP8.89
Rot. Bonds5

About (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S,2S)-1-(3,5-difluorophenyl)-1-methoxypropan-2-yl]-3-methoxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S,2S)-1-(3,5-difluorophenyl)-1-methoxypropan-2-yl]-3-methoxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 178033646) has the molecular formula C31H43F5O2 and a molecular weight of 542.67 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S,2S)-1-(3,5-difluorophenyl)-1-methoxypropan-2-yl]-3-methoxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S,2S)-1-(3,5-difluorophenyl)-1-methoxypropan-2-yl]-3-methoxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID178033646
Molecular FormulaC31H43F5O2
Molecular Weight542.67 g/mol
Exact Mass542.32
IUPAC Name(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S,2S)-1-(3,5-difluorophenyl)-1-methoxypropan-2-yl]-3-methoxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESCO[C@H](c1cc(F)cc(F)c1)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](OC)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H43F5O2/c1-18(27(37-4)19-14-21(32)16-22(33)15-19)24-8-9-25-23-7-6-20-17-30(38-5,31(34,35)36)13-12-28(20,2)26(23)10-11-29(24,25)3/h14-16,18,20,23-27H,6-13,17H2,1-5H3/t18-,20+,23-,24+,25-,26-,27-,28-,29+,30+/m0/s1
InChIKeyYLJBCDNBGSJRCY-CUDPNDJDSA-N
XLogP8.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(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
(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,5R,8R,9S,10S,14S,17R)-3,10,13-trimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167251362
(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,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146483236
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
(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,13R,14S,17R)-17-[(2R)-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-yl]oxymethyl pentanoate
CID 178033656
(3S)-3-ethyl-17-[(2S)-3-hydroxy-4-methylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167251740
(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-prop-1-ynyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 171642727
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S,2S)-1-(3,5-difluorophenyl)-1-methoxypropan-2-yl]-3-methoxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S,2S)-1-(3,5-difluorophenyl)-1-methoxypropan-2-yl]-3-methoxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 178033646) is (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S,2S)-1-(3,5-difluorophenyl)-1-methoxypropan-2-yl]-3-methoxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S,2S)-1-(3,5-difluorophenyl)-1-methoxypropan-2-yl]-3-methoxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S,2S)-1-(3,5-difluorophenyl)-1-methoxypropan-2-yl]-3-methoxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is CO[C@H](c1cc(F)cc(F)c1)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](OC)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S,2S)-1-(3,5-difluorophenyl)-1-methoxypropan-2-yl]-3-methoxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is YLJBCDNBGSJRCY-CUDPNDJDSA-N. The full InChI is InChI=1S/C31H43F5O2/c1-18(27(37-4)19-14-21(32)16-22(33)15-19)24-8-9-25-23-7-6-20-17-30(38-5,31(34,35)36)13-12-28(20,2)26(23)10-11-29(24,25)3/h14-16,18,20,23-27H,6-13,17H2,1-5H3/t18-,20+,23-,24+,25-,26-,27-,28-,29+,30+/m0/s1.
What are the key properties of (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S,2S)-1-(3,5-difluorophenyl)-1-methoxypropan-2-yl]-3-methoxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S,2S)-1-(3,5-difluorophenyl)-1-methoxypropan-2-yl]-3-methoxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 542.67 g/mol, XLogP of 8.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S,2S)-1-(3,5-difluorophenyl)-1-methoxypropan-2-yl]-3-methoxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 178033646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).