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

C18H22F2O — CID 11173858

IUPAC(8R,9S,13S,14S)-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2(F)F
InChIInChI=1S/C18H22F2O/c1-17-8-6-14-13-5-3-12(21)10-11(13)2-4-15(14)16(17)7-9-18(17,19)20/h3,5,10,14-16,21H,2,4,6-9H2,1H3/t14-,15-,16+,17+/m1/s1
InChIKeyQJWYWAZTIVNCLJ-NCOADZHNSA-N
MW292.37 g/mol
LogP4.88
Rot. Bonds

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

(8R,9S,13S,14S)-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 11173858) has the molecular formula C18H22F2O and a molecular weight of 292.37 g/mol. Its IUPAC name is (8R,9S,13S,14S)-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S)-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
PubChem CID11173858
Molecular FormulaC18H22F2O
Molecular Weight292.37 g/mol
Exact Mass292.16
IUPAC Name(8R,9S,13S,14S)-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2(F)F
InChIInChI=1S/C18H22F2O/c1-17-8-6-14-13-5-3-12(21)10-11(13)2-4-15(14)16(17)7-9-18(17,19)20/h3,5,10,14-16,21H,2,4,6-9H2,1H3/t14-,15-,16+,17+/m1/s1
InChIKeyQJWYWAZTIVNCLJ-NCOADZHNSA-N
XLogP4.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8R,9S,13S,14S)-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 11173858) is (8R,9S,13S,14S)-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8R,9S,13S,14S)-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8R,9S,13S,14S)-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2(F)F.
What is the InChIKey of (8R,9S,13S,14S)-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is QJWYWAZTIVNCLJ-NCOADZHNSA-N. The full InChI is InChI=1S/C18H22F2O/c1-17-8-6-14-13-5-3-12(21)10-11(13)2-4-15(14)16(17)7-9-18(17,19)20/h3,5,10,14-16,21H,2,4,6-9H2,1H3/t14-,15-,16+,17+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
(8R,9S,13S,14S)-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 292.37 g/mol, XLogP of 4.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11173858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).