(8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C25H27F3O — CID 101469386

IUPAC(8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H27F3O/c1-24-13-12-20-19-9-7-18(29)14-16(19)4-8-21(20)23(24)11-10-22(24)15-2-5-17(6-3-15)25(26,27)28/h2-3,5-7,9,14,20-23,29H,4,8,10-13H2,1H3/t20-,21-,22-,23+,24-/m1/s1
InChIKeyUISIIECNKCJANJ-ZSXJVMONSA-N
MW400.48 g/mol
LogP7.05
Rot. Bonds1

About (8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 101469386) has the molecular formula C25H27F3O and a molecular weight of 400.48 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID101469386
Molecular FormulaC25H27F3O
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name(8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H27F3O/c1-24-13-12-20-19-9-7-18(29)14-16(19)4-8-21(20)23(24)11-10-22(24)15-2-5-17(6-3-15)25(26,27)28/h2-3,5-7,9,14,20-23,29H,4,8,10-13H2,1H3/t20-,21-,22-,23+,24-/m1/s1
InChIKeyUISIIECNKCJANJ-ZSXJVMONSA-N
XLogP7.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(8R,9S,13S,14S)-17-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 53318183
(8R,9S,13S,14S,17R)-13-methyl-17-[[4-(trifluoromethyl)phenyl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 54769803
13-methyl-17-propan-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 165146086
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 101469386) is (8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is UISIIECNKCJANJ-ZSXJVMONSA-N. The full InChI is InChI=1S/C25H27F3O/c1-24-13-12-20-19-9-7-18(29)14-16(19)4-8-21(20)23(24)11-10-22(24)15-2-5-17(6-3-15)25(26,27)28/h2-3,5-7,9,14,20-23,29H,4,8,10-13H2,1H3/t20-,21-,22-,23+,24-/m1/s1.
What are the key properties of (8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 400.48 g/mol, XLogP of 7.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 101469386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).