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

C27H45F3O3 — CID 178033614

IUPAC(3R,5R,8R,9R,10S,13R,14S,15S,17R)-17-[(2S,3S)-3,4-dimethoxybutan-2-yl]-3-methoxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCOC[C@@H](OC)[C@@H](C)[C@H]1C[C@H](C)[C@H]2[C@@H]3CC[C@@H]4C[C@@](OC)(C(F)(F)F)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C27H45F3O3/c1-16-13-22(17(2)23(32-5)15-31-4)25(3)11-9-20-19-10-12-26(33-6,27(28,29)30)14-18(19)7-8-21(20)24(16)25/h16-24H,7-15H2,1-6H3/t16-,17-,18+,19-,20+,21+,22+,23+,24-,25+,26+/m0/s1
InChIKeyJNQMDDXTFJVBNI-IIVQUPTHSA-N
MW474.65 g/mol
LogP6.75
Rot. Bonds6

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

(3R,5R,8R,9R,10S,13R,14S,15S,17R)-17-[(2S,3S)-3,4-dimethoxybutan-2-yl]-3-methoxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 178033614) has the molecular formula C27H45F3O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13R,14S,15S,17R)-17-[(2S,3S)-3,4-dimethoxybutan-2-yl]-3-methoxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13R,14S,15S,17R)-17-[(2S,3S)-3,4-dimethoxybutan-2-yl]-3-methoxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID178033614
Molecular FormulaC27H45F3O3
Molecular Weight474.65 g/mol
Exact Mass474.33
IUPAC Name(3R,5R,8R,9R,10S,13R,14S,15S,17R)-17-[(2S,3S)-3,4-dimethoxybutan-2-yl]-3-methoxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCOC[C@@H](OC)[C@@H](C)[C@H]1C[C@H](C)[C@H]2[C@@H]3CC[C@@H]4C[C@@](OC)(C(F)(F)F)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C27H45F3O3/c1-16-13-22(17(2)23(32-5)15-31-4)25(3)11-9-20-19-10-12-26(33-6,27(28,29)30)14-18(19)7-8-21(20)24(16)25/h16-24H,7-15H2,1-6H3/t16-,17-,18+,19-,20+,21+,22+,23+,24-,25+,26+/m0/s1
InChIKeyJNQMDDXTFJVBNI-IIVQUPTHSA-N
XLogP6.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate
CID 178033588
(2S)-2-[(3R,5R,8R,9R,10S,13R,14S,15S,17R)-3-hydroxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 171642882
1-[(13S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 171642409
4-[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl]oxy-4-oxobutanoic acid
CID 178033611
17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate
CID 178033823
1-[(10S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane
CID 171643030
(3R,5R,8R,9R,10S,13S,14S,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 178182832
2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl bromide
CID 155385205
1-[(3R,5R,9R,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 162620431
(3R,5R,8R,9R,10S,13S,14S,17S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-3-hydroxy-N,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;(3R,5R,8R,9R,10S,13S,14S,17S)-N-[(1R)-1-(4-cyanophenyl)ethyl]-3-hydroxy-N,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;(3R,5R,8R,9R,10S,13S,14S,17S)-N-[(1R)-1-(4-cyanophenyl)ethyl]-3-methoxy-N,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;(3R,5R,8R,9R,10S,13S,14S,17S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-3-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;4-[(2R)-4-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobutan-2-yl]benzonitrile;4-[(2S)-4-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobutan-2-yl]benzonitrile
CID 165073211
1-[(1R,3R,5S,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanol
CID 171643095
(5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163574002

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13R,14S,15S,17R)-17-[(2S,3S)-3,4-dimethoxybutan-2-yl]-3-methoxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3R,5R,8R,9R,10S,13R,14S,15S,17R)-17-[(2S,3S)-3,4-dimethoxybutan-2-yl]-3-methoxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 178033614) is (3R,5R,8R,9R,10S,13R,14S,15S,17R)-17-[(2S,3S)-3,4-dimethoxybutan-2-yl]-3-methoxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3R,5R,8R,9R,10S,13R,14S,15S,17R)-17-[(2S,3S)-3,4-dimethoxybutan-2-yl]-3-methoxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3R,5R,8R,9R,10S,13R,14S,15S,17R)-17-[(2S,3S)-3,4-dimethoxybutan-2-yl]-3-methoxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is COC[C@@H](OC)[C@@H](C)[C@H]1C[C@H](C)[C@H]2[C@@H]3CC[C@@H]4C[C@@](OC)(C(F)(F)F)CC[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of (3R,5R,8R,9R,10S,13R,14S,15S,17R)-17-[(2S,3S)-3,4-dimethoxybutan-2-yl]-3-methoxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is JNQMDDXTFJVBNI-IIVQUPTHSA-N. The full InChI is InChI=1S/C27H45F3O3/c1-16-13-22(17(2)23(32-5)15-31-4)25(3)11-9-20-19-10-12-26(33-6,27(28,29)30)14-18(19)7-8-21(20)24(16)25/h16-24H,7-15H2,1-6H3/t16-,17-,18+,19-,20+,21+,22+,23+,24-,25+,26+/m0/s1.
What are the key properties of (3R,5R,8R,9R,10S,13R,14S,15S,17R)-17-[(2S,3S)-3,4-dimethoxybutan-2-yl]-3-methoxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(3R,5R,8R,9R,10S,13R,14S,15S,17R)-17-[(2S,3S)-3,4-dimethoxybutan-2-yl]-3-methoxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 474.65 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13R,14S,15S,17R)-17-[(2S,3S)-3,4-dimethoxybutan-2-yl]-3-methoxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 178033614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).