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

C19H23F3O2 — CID 135019011

IUPAC(13S,17S)-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3c4ccc(O)c(C(F)(F)F)c4CCC3C1CC[C@@H]2O
InChIInChI=1S/C19H23F3O2/c1-18-9-8-11-10-4-6-15(23)17(19(20,21)22)13(10)3-2-12(11)14(18)5-7-16(18)24/h4,6,11-12,14,16,23-24H,2-3,5,7-9H2,1H3/t11?,12?,14?,16-,18-/m0/s1
InChIKeyVSPVUEFTRFZCTI-JNYWYMJGSA-N
MW340.39 g/mol
LogP4.63
Rot. Bonds

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

(13S,17S)-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 135019011) has the molecular formula C19H23F3O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is (13S,17S)-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(13S,17S)-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID135019011
Molecular FormulaC19H23F3O2
Molecular Weight340.39 g/mol
Exact Mass340.17
IUPAC Name(13S,17S)-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3c4ccc(O)c(C(F)(F)F)c4CCC3C1CC[C@@H]2O
InChIInChI=1S/C19H23F3O2/c1-18-9-8-11-10-4-6-15(23)17(19(20,21)22)13(10)3-2-12(11)14(18)5-7-16(18)24/h4,6,11-12,14,16,23-24H,2-3,5,7-9H2,1H3/t11?,12?,14?,16-,18-/m0/s1
InChIKeyVSPVUEFTRFZCTI-JNYWYMJGSA-N
XLogP4.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol
CID 1743
(8R,9R,13S,14S,17S)-4-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 92534226
(8R,9S,13S,14S,17S)-4-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10592550
(13S,17S)-13-methyl-4-(trideuteriomethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 71750084
(8R,9S,13S,14S,17S)-13-methyl-4-(trideuterio(113C)methoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 76973776
(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,17S)-16,16,17-trideuterio-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,4,17-triol
CID 71749011
(13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 145492736
(8S,9S,13S,14R,17S)-2,4-dibromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124541701

Frequently Asked Questions

What is the IUPAC name of (13S,17S)-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (13S,17S)-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 135019011) is (13S,17S)-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (13S,17S)-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (13S,17S)-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CCC3c4ccc(O)c(C(F)(F)F)c4CCC3C1CC[C@@H]2O.
What is the InChIKey of (13S,17S)-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is VSPVUEFTRFZCTI-JNYWYMJGSA-N. The full InChI is InChI=1S/C19H23F3O2/c1-18-9-8-11-10-4-6-15(23)17(19(20,21)22)13(10)3-2-12(11)14(18)5-7-16(18)24/h4,6,11-12,14,16,23-24H,2-3,5,7-9H2,1H3/t11?,12?,14?,16-,18-/m0/s1.
What are the key properties of (13S,17S)-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(13S,17S)-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 340.39 g/mol, XLogP of 4.63, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17S)-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 135019011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).