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

C22H35F3O — CID 171642409

IUPAC1-[(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
SMILESCC(O)C1CC(C)C2C3CCC4CC(C(F)(F)F)CCC4C3CC[C@]12C
InChIInChI=1S/C22H35F3O/c1-12-10-19(13(2)26)21(3)9-8-17-16-7-5-15(22(23,24)25)11-14(16)4-6-18(17)20(12)21/h12-20,26H,4-11H2,1-3H3/t12?,13?,14?,15?,16?,17?,18?,19?,20?,21-/m1/s1
InChIKeyPQSOZCGUIKECEP-BTUVVMAOSA-N
MW372.52 g/mol
LogP6.06
Rot. Bonds1

About 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

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 (PubChem CID 171642409) has the molecular formula C22H35F3O and a molecular weight of 372.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID171642409
Molecular FormulaC22H35F3O
Molecular Weight372.52 g/mol
Exact Mass372.26
IUPAC Name1-[(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
SMILESCC(O)C1CC(C)C2C3CCC4CC(C(F)(F)F)CCC4C3CC[C@]12C
InChIInChI=1S/C22H35F3O/c1-12-10-19(13(2)26)21(3)9-8-17-16-7-5-15(22(23,24)25)11-14(16)4-6-18(17)20(12)21/h12-20,26H,4-11H2,1-3H3/t12?,13?,14?,15?,16?,17?,18?,19?,20?,21-/m1/s1
InChIKeyPQSOZCGUIKECEP-BTUVVMAOSA-N
XLogP6.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

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
(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
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
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
(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
1-[(1R,3R,5S,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanol
CID 171643095
1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol
CID 163383696
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
(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
(1S)-1-[(3S,5S,8R,9R,10S,13S,14S,17S)-3-amino-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanol;hydrochloride
CID 22823687
1-(6-ethyl-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)ethanol
CID 155751356
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)C1CC(C)C2C3CCC4CC(C(F)(F)F)CCC4C3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is PQSOZCGUIKECEP-BTUVVMAOSA-N. The full InChI is InChI=1S/C22H35F3O/c1-12-10-19(13(2)26)21(3)9-8-17-16-7-5-15(22(23,24)25)11-14(16)4-6-18(17)20(12)21/h12-20,26H,4-11H2,1-3H3/t12?,13?,14?,15?,16?,17?,18?,19?,20?,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 372.52 g/mol, XLogP of 6.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171642409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).