(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile

C19H19NO3 — CID 11558624

IUPAC(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile
SMILESC[C@]12CC[C@@H]3c4cc(C#N)c(O)cc4C(=O)C[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C19H19NO3/c1-19-5-4-11-12-6-10(9-20)16(21)8-14(12)17(22)7-13(11)15(19)2-3-18(19)23/h6,8,11,13,15,21H,2-5,7H2,1H3/t11-,13-,15+,19+/m1/s1
InChIKeyOMDUUGFIUNRFLM-YVOWVQIISA-N
MW309.36 g/mol
LogP3.33
Rot. Bonds

About (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile

(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile (PubChem CID 11558624) has the molecular formula C19H19NO3 and a molecular weight of 309.36 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile
PubChem CID11558624
Molecular FormulaC19H19NO3
Molecular Weight309.36 g/mol
Exact Mass309.14
IUPAC Name(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile
SMILESC[C@]12CC[C@@H]3c4cc(C#N)c(O)cc4C(=O)C[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C19H19NO3/c1-19-5-4-11-12-6-10(9-20)16(21)8-14(12)17(22)7-13(11)15(19)2-3-18(19)23/h6,8,11,13,15,21H,2-5,7H2,1H3/t11-,13-,15+,19+/m1/s1
InChIKeyOMDUUGFIUNRFLM-YVOWVQIISA-N
XLogP3.33
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile with MolForge

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Related Compounds

(8R,9R,13S,14R)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,17-dione
CID 139026149
(13S)-3-hydroxy-13-methyl-2-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59711612
ethane;3-hydroxy-13-methyl-2-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 143111193
(13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one
CID 54338170
(13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
CID 71032181
(8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 90755801
2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]methyl]propanedinitrile
CID 10736500
(8R,9S,13S,14S)-2-dimethylarsanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87793404
(8S,9R,13R,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 92968895
(8S,9S,13S,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 92968894
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate;[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-6-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate;(13S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;(13S,17E)-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 172984659

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile?
The IUPAC name of (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile (CID 11558624) is (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile.
What is the SMILES notation for (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile?
The canonical SMILES for (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile is C[C@]12CC[C@@H]3c4cc(C#N)c(O)cc4C(=O)C[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile?
The InChIKey is OMDUUGFIUNRFLM-YVOWVQIISA-N. The full InChI is InChI=1S/C19H19NO3/c1-19-5-4-11-12-6-10(9-20)16(21)8-14(12)17(22)7-13(11)15(19)2-3-18(19)23/h6,8,11,13,15,21H,2-5,7H2,1H3/t11-,13-,15+,19+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile?
(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile has a molecular weight of 309.36 g/mol, XLogP of 3.33, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile is sourced from PubChem (CID 11558624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).