(6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol

C19H22F2O2 — CID 67651121

IUPAC(6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](O)C[C@H]3[C@@H]1CCC2=C(F)F
InChIInChI=1S/C19H22F2O2/c1-19-7-6-12-11-3-2-10(22)8-14(11)17(23)9-13(12)15(19)4-5-16(19)18(20)21/h2-3,8,12-13,15,17,22-23H,4-7,9H2,1H3/t12-,13-,15+,17+,19+/m1/s1
InChIKeyMMSYZDBRHHSGFP-PYEWSWHRSA-N
MW320.38 g/mol
LogP4.89
Rot. Bonds

About (6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol

(6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol (PubChem CID 67651121) has the molecular formula C19H22F2O2 and a molecular weight of 320.38 g/mol. Its IUPAC name is (6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol.

Molecular Properties

Compound Name(6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
PubChem CID67651121
Molecular FormulaC19H22F2O2
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Name(6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](O)C[C@H]3[C@@H]1CCC2=C(F)F
InChIInChI=1S/C19H22F2O2/c1-19-7-6-12-11-3-2-10(22)8-14(11)17(23)9-13(12)15(19)4-5-16(19)18(20)21/h2-3,8,12-13,15,17,22-23H,4-7,9H2,1H3/t12-,13-,15+,17+,19+/m1/s1
InChIKeyMMSYZDBRHHSGFP-PYEWSWHRSA-N
XLogP4.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol with MolForge

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Related Compounds

13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
CID 18315266
(6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
CID 59958339
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 622994
17-(1-hydrazinylethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 91000140
3-hydroxy-6,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 143906778
ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate
CID 91339954
(8R,9S,13S,14S,17E)-6-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 20845660
[(6S,8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
CID 102187598
(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317
(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 53325737
(8S,9S,13S,14S)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11873009
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol?
The IUPAC name of (6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol (CID 67651121) is (6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol.
What is the SMILES notation for (6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol?
The canonical SMILES for (6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](O)C[C@H]3[C@@H]1CCC2=C(F)F.
What is the InChIKey of (6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol?
The InChIKey is MMSYZDBRHHSGFP-PYEWSWHRSA-N. The full InChI is InChI=1S/C19H22F2O2/c1-19-7-6-12-11-3-2-10(22)8-14(11)17(23)9-13(12)15(19)4-5-16(19)18(20)21/h2-3,8,12-13,15,17,22-23H,4-7,9H2,1H3/t12-,13-,15+,17+,19+/m1/s1.
What are the key properties of (6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol?
(6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol has a molecular weight of 320.38 g/mol, XLogP of 4.89, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol is sourced from PubChem (CID 67651121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).