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

C18H27FO2 — CID 139297596

IUPAC(6R,8R,10R,13S)-6-fluoro-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3[C@H]4CCC(O)CC4[C@H](F)C[C@H]3C1CCC2=O
InChIInChI=1S/C18H27FO2/c1-18-7-6-12-11-3-2-10(20)8-14(11)16(19)9-13(12)15(18)4-5-17(18)21/h10-16,20H,2-9H2,1H3/t10?,11-,12?,13-,14?,15?,16-,18+/m1/s1
InChIKeyXHEZGKZYEYZGEB-GPOIGVFWSA-N
MW294.41 g/mol
LogP3.52
Rot. Bonds

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

(6R,8R,10R,13S)-6-fluoro-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 139297596) has the molecular formula C18H27FO2 and a molecular weight of 294.41 g/mol. Its IUPAC name is (6R,8R,10R,13S)-6-fluoro-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(6R,8R,10R,13S)-6-fluoro-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID139297596
Molecular FormulaC18H27FO2
Molecular Weight294.41 g/mol
Exact Mass294.20
IUPAC Name(6R,8R,10R,13S)-6-fluoro-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3[C@H]4CCC(O)CC4[C@H](F)C[C@H]3C1CCC2=O
InChIInChI=1S/C18H27FO2/c1-18-7-6-12-11-3-2-10(20)8-14(11)16(19)9-13(12)15(18)4-5-17(18)21/h10-16,20H,2-9H2,1H3/t10?,11-,12?,13-,14?,15?,16-,18+/m1/s1
InChIKeyXHEZGKZYEYZGEB-GPOIGVFWSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(2S,5R,15S)-5-hydroxy-2,7,15-trimethyltricyclo[8.7.0.011,15]heptadecan-14-one
CID 71180565
(3R,5R,8R,9R,10S,13S,14S)-1,1-dideuterio-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 91193835
(3S,5R,8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-3H-cyclopenta[a]phenanthren-17-one
CID 169441820
sodium;(3S,5R,8R,9R,10S,13S,14S)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydride;(3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 161209856
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 45033531

Frequently Asked Questions

What is the IUPAC name of (6R,8R,10R,13S)-6-fluoro-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (6R,8R,10R,13S)-6-fluoro-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 139297596) is (6R,8R,10R,13S)-6-fluoro-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (6R,8R,10R,13S)-6-fluoro-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (6R,8R,10R,13S)-6-fluoro-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CCC3[C@H]4CCC(O)CC4[C@H](F)C[C@H]3C1CCC2=O.
What is the InChIKey of (6R,8R,10R,13S)-6-fluoro-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is XHEZGKZYEYZGEB-GPOIGVFWSA-N. The full InChI is InChI=1S/C18H27FO2/c1-18-7-6-12-11-3-2-10(20)8-14(11)16(19)9-13(12)15(18)4-5-17(18)21/h10-16,20H,2-9H2,1H3/t10?,11-,12?,13-,14?,15?,16-,18+/m1/s1.
What are the key properties of (6R,8R,10R,13S)-6-fluoro-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one?
(6R,8R,10R,13S)-6-fluoro-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 294.41 g/mol, XLogP of 3.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,10R,13S)-6-fluoro-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 139297596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).