(3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

C27H37F3 — CID 171643236

IUPAC(3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
SMILESCC12CCC3C(CC[C@@H]4C[C@@H](C(F)(F)F)CC[C@H]34)C1CCC2CCc1ccccc1
InChIInChI=1S/C27H37F3/c1-26-16-15-23-22-13-10-21(27(28,29)30)17-19(22)8-12-24(23)25(26)14-11-20(26)9-7-18-5-3-2-4-6-18/h2-6,19-25H,7-17H2,1H3/t19-,20?,21+,22+,23?,24?,25?,26?/m1/s1
InChIKeyGJLKZGBFLHWGOQ-VZTYMVFESA-N
MW418.59 g/mol
LogP8.07
Rot. Bonds3

About (3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

(3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene (PubChem CID 171643236) has the molecular formula C27H37F3 and a molecular weight of 418.59 g/mol. Its IUPAC name is (3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
PubChem CID171643236
Molecular FormulaC27H37F3
Molecular Weight418.59 g/mol
Exact Mass418.28
IUPAC Name(3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
SMILESCC12CCC3C(CC[C@@H]4C[C@@H](C(F)(F)F)CC[C@H]34)C1CCC2CCc1ccccc1
InChIInChI=1S/C27H37F3/c1-26-16-15-23-22-13-10-21(27(28,29)30)17-19(22)8-12-24(23)25(26)14-11-20(26)9-7-18-5-3-2-4-6-18/h2-6,19-25H,7-17H2,1H3/t19-,20?,21+,22+,23?,24?,25?,26?/m1/s1
InChIKeyGJLKZGBFLHWGOQ-VZTYMVFESA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

17-(3-fluoropropyl)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171642600
4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane
CID 171642821
(3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane
CID 145442981
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
ethane;2-[(1S)-1-[(3S)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane
CID 171642407
N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide
CID 146659799
3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 145443114
(3S,5R,8R,10S,13S,17Z)-17-ethylidene-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 171642582
2-[(3S,5R,8R,10S)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 171643159
3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
CID 171642691
(10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 171642753
N,3,13-trimethyl-N-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 145442912

Frequently Asked Questions

What is the IUPAC name of (3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene (CID 171643236) is (3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene is CC12CCC3C(CC[C@@H]4C[C@@H](C(F)(F)F)CC[C@H]34)C1CCC2CCc1ccccc1.
What is the InChIKey of (3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The InChIKey is GJLKZGBFLHWGOQ-VZTYMVFESA-N. The full InChI is InChI=1S/C27H37F3/c1-26-16-15-23-22-13-10-21(27(28,29)30)17-19(22)8-12-24(23)25(26)14-11-20(26)9-7-18-5-3-2-4-6-18/h2-6,19-25H,7-17H2,1H3/t19-,20?,21+,22+,23?,24?,25?,26?/m1/s1.
What are the key properties of (3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
(3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene has a molecular weight of 418.59 g/mol, XLogP of 8.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 171643236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).