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

C19H24F2O — CID 154204484

IUPAC(8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)CC(F)(F)C[C@@H]12
InChIInChI=1S/C19H24F2O/c1-18-8-7-15-14-6-4-13(22-2)9-12(14)3-5-16(15)17(18)10-19(20,21)11-18/h4,6,9,15-17H,3,5,7-8,10-11H2,1-2H3/t15-,16-,17+,18-/m1/s1
InChIKeyWIIHTCMBCXEFLA-ZJPYXAASSA-N
MW306.40 g/mol
LogP5.19
Rot. Bonds1

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

(8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene (PubChem CID 154204484) has the molecular formula C19H24F2O and a molecular weight of 306.40 g/mol. Its IUPAC name is (8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene
PubChem CID154204484
Molecular FormulaC19H24F2O
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)CC(F)(F)C[C@@H]12
InChIInChI=1S/C19H24F2O/c1-18-8-7-15-14-6-4-13(22-2)9-12(14)3-5-16(15)17(18)10-19(20,21)11-18/h4,6,9,15-17H,3,5,7-8,10-11H2,1-2H3/t15-,16-,17+,18-/m1/s1
InChIKeyWIIHTCMBCXEFLA-ZJPYXAASSA-N
XLogP5.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.40
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(8S,9S,13R,14R,16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol
CID 124936098
(8R,9S,13S,14S)-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
CID 57350340
(3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran
CID 125481159
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol
CID 145003626
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
[(9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 117066509

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene (CID 154204484) is (8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)CC(F)(F)C[C@@H]12.
What is the InChIKey of (8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene?
The InChIKey is WIIHTCMBCXEFLA-ZJPYXAASSA-N. The full InChI is InChI=1S/C19H24F2O/c1-18-8-7-15-14-6-4-13(22-2)9-12(14)3-5-16(15)17(18)10-19(20,21)11-18/h4,6,9,15-17H,3,5,7-8,10-11H2,1-2H3/t15-,16-,17+,18-/m1/s1.
What are the key properties of (8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene?
(8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene has a molecular weight of 306.40 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 154204484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).