(8R,9S,13S,14S)-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C18H21FO — CID 13371413

IUPAC(8R,9S,13S,14S)-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4cccc(F)c4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H21FO/c1-18-10-9-12-11-3-2-4-16(19)14(11)6-5-13(12)15(18)7-8-17(18)20/h2-4,12-13,15H,5-10H2,1H3/t12-,13-,15+,18+/m1/s1
InChIKeyIAYLIYRIEGBMCV-ONUSSAAZSA-N
MW272.36 g/mol
LogP4.25
Rot. Bonds

About (8R,9S,13S,14S)-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 13371413) has the molecular formula C18H21FO and a molecular weight of 272.36 g/mol. Its IUPAC name is (8R,9S,13S,14S)-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID13371413
Molecular FormulaC18H21FO
Molecular Weight272.36 g/mol
Exact Mass272.16
IUPAC Name(8R,9S,13S,14S)-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4cccc(F)c4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H21FO/c1-18-10-9-12-11-3-2-4-16(19)14(11)6-5-13(12)15(18)7-8-17(18)20/h2-4,12-13,15H,5-10H2,1H3/t12-,13-,15+,18+/m1/s1
InChIKeyIAYLIYRIEGBMCV-ONUSSAAZSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 13371413) is (8R,9S,13S,14S)-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4cccc(F)c4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is IAYLIYRIEGBMCV-ONUSSAAZSA-N. The full InChI is InChI=1S/C18H21FO/c1-18-10-9-12-11-3-2-4-16(19)14(11)6-5-13(12)15(18)7-8-17(18)20/h2-4,12-13,15H,5-10H2,1H3/t12-,13-,15+,18+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 272.36 g/mol, XLogP of 4.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-4-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 13371413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).