(13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile

C21H25N2OP — CID 118889279

IUPAC(13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile
SMILESC/C(P)=N\c1ccc2c(c1C#N)CCC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C21H25N2OP/c1-12(25)23-19-7-5-13-14(17(19)11-22)3-4-16-15(13)9-10-21(2)18(16)6-8-20(21)24/h5,7,15-16,18H,3-4,6,8-10,25H2,1-2H3/b23-12+/t15?,16?,18?,21-/m0/s1
InChIKeySESTUTGHSXNEBV-IMUDOBEKSA-N
MW352.42 g/mol
LogP4.91
Rot. Bonds1

About (13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile

(13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile (PubChem CID 118889279) has the molecular formula C21H25N2OP and a molecular weight of 352.42 g/mol. Its IUPAC name is (13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile.

Molecular Properties

Compound Name(13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile
PubChem CID118889279
Molecular FormulaC21H25N2OP
Molecular Weight352.42 g/mol
Exact Mass352.17
IUPAC Name(13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile
SMILESC/C(P)=N\c1ccc2c(c1C#N)CCC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C21H25N2OP/c1-12(25)23-19-7-5-13-14(17(19)11-22)3-4-16-15(13)9-10-21(2)18(16)6-8-20(21)24/h5,7,15-16,18H,3-4,6,8-10,25H2,1-2H3/b23-12+/t15?,16?,18?,21-/m0/s1
InChIKeySESTUTGHSXNEBV-IMUDOBEKSA-N
XLogP4.91
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile with MolForge

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Related Compounds

(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)-3-hydroxy-13-methyl-4-trimethylsilyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23265589
(8R,9R,13S,14R)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 126968552
(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
13-methyl-3,4-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 634767
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(8R,9S,13S,14R)-3-(hydroxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 129437989
(8R,9S,13S,14S)-13-methyl-3-[(S)-methylsulfinyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 130405353
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
[(8R,9S,13S,14S)-13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169433067
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl](211At)astatine-211
CID 166025844

Frequently Asked Questions

What is the IUPAC name of (13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile?
The IUPAC name of (13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile (CID 118889279) is (13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile.
What is the SMILES notation for (13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile?
The canonical SMILES for (13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile is C/C(P)=N\c1ccc2c(c1C#N)CCC1C2CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of (13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile?
The InChIKey is SESTUTGHSXNEBV-IMUDOBEKSA-N. The full InChI is InChI=1S/C21H25N2OP/c1-12(25)23-19-7-5-13-14(17(19)11-22)3-4-16-15(13)9-10-21(2)18(16)6-8-20(21)24/h5,7,15-16,18H,3-4,6,8-10,25H2,1-2H3/b23-12+/t15?,16?,18?,21-/m0/s1.
What are the key properties of (13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile?
(13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile has a molecular weight of 352.42 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-methyl-17-oxo-3-(1-phosphanylethylideneamino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbonitrile is sourced from PubChem (CID 118889279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).