(11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

C19H25FO — CID 58105903

IUPAC(11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC1=CC2=CCC3C(C(F)C[C@]4(C)C(=O)CCC34)C2CC1
InChIInChI=1S/C19H25FO/c1-11-3-5-13-12(9-11)4-6-14-15-7-8-17(21)19(15,2)10-16(20)18(13)14/h4,9,13-16,18H,3,5-8,10H2,1-2H3/t13?,14?,15?,16?,18?,19-/m0/s1
InChIKeyJWAZUONEOAFBNV-FHXYWRNYSA-N
MW288.41 g/mol
LogP4.63
Rot. Bonds

About (11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

(11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 58105903) has the molecular formula C19H25FO and a molecular weight of 288.41 g/mol. Its IUPAC name is (11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID58105903
Molecular FormulaC19H25FO
Molecular Weight288.41 g/mol
Exact Mass288.19
IUPAC Name(11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC1=CC2=CCC3C(C(F)C[C@]4(C)C(=O)CCC34)C2CC1
InChIInChI=1S/C19H25FO/c1-11-3-5-13-12(9-11)4-6-14-15-7-8-17(21)19(15,2)10-16(20)18(13)14/h4,9,13-16,18H,3,5-8,10H2,1-2H3/t13?,14?,15?,16?,18?,19-/m0/s1
InChIKeyJWAZUONEOAFBNV-FHXYWRNYSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8S,9S,10R,11S,13S,14S)-11-fluoro-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11173744
(8S,9S,10R,11S,13S,14S)-11-hydroxy-3,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 129389425
1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 143816385
(8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57222204
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539
(3S,8S,9R,10R,13S,14R)-3-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 124921049
(8S,9S,10R,13S,14S)-7-(6-chlorohexyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57267237
(8S,9S,10R,13S,14S)-7-(5-bromopentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57301640
(7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 68871365
(8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57304274
(3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1,7-dione
CID 10063447
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685

Frequently Asked Questions

What is the IUPAC name of (11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 58105903) is (11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is CC1=CC2=CCC3C(C(F)C[C@]4(C)C(=O)CCC34)C2CC1.
What is the InChIKey of (11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is JWAZUONEOAFBNV-FHXYWRNYSA-N. The full InChI is InChI=1S/C19H25FO/c1-11-3-5-13-12(9-11)4-6-14-15-7-8-17(21)19(15,2)10-16(20)18(13)14/h4,9,13-16,18H,3,5-8,10H2,1-2H3/t13?,14?,15?,16?,18?,19-/m0/s1.
What are the key properties of (11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 288.41 g/mol, XLogP of 4.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 58105903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).