(5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C19H28F2O — CID 125027832

IUPAC(5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCCC[C@@H]1C(F)(F)C[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H28F2O/c1-17-9-4-3-5-15(17)19(20,21)11-12-13-6-7-16(22)18(13,2)10-8-14(12)17/h12-15H,3-11H2,1-2H3/t12-,13+,14-,15+,17-,18+/m1/s1
InChIKeyFZODUPVRMSULRC-GKJLGGESSA-N
MW310.43 g/mol
LogP5.23
Rot. Bonds

About (5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 125027832) has the molecular formula C19H28F2O and a molecular weight of 310.43 g/mol. Its IUPAC name is (5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID125027832
Molecular FormulaC19H28F2O
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCCC[C@@H]1C(F)(F)C[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H28F2O/c1-17-9-4-3-5-15(17)19(20,21)11-12-13-6-7-16(22)18(13,2)10-8-14(12)17/h12-15H,3-11H2,1-2H3/t12-,13+,14-,15+,17-,18+/m1/s1
InChIKeyFZODUPVRMSULRC-GKJLGGESSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(5S,6S,8S,9R,10R,13S,14S)-6-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125028015
(5S,6S,8R,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54034869
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 141235300
(3R,5S,8R,9S,10S,13S,14S)-3-fluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 69397893
(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one
CID 101150541
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 99566283
(5S,8R,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11867989
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S)-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 45043834
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
(3S,5S,10S,13S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 168879000

Frequently Asked Questions

What is the IUPAC name of (5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 125027832) is (5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CCCC[C@@H]1C(F)(F)C[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is FZODUPVRMSULRC-GKJLGGESSA-N. The full InChI is InChI=1S/C19H28F2O/c1-17-9-4-3-5-15(17)19(20,21)11-12-13-6-7-16(22)18(13,2)10-8-14(12)17/h12-15H,3-11H2,1-2H3/t12-,13+,14-,15+,17-,18+/m1/s1.
What are the key properties of (5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 310.43 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 125027832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).