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

C22H24N2O2 — CID 10736500

IUPAC2-[[(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
SMILESC[C@]12CC[C@@H]3c4cc(CC(C#N)C#N)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C22H24N2O2/c1-22-7-6-16-17(19(22)4-5-21(22)26)3-2-14-10-20(25)15(9-18(14)16)8-13(11-23)12-24/h9-10,13,16-17,19,25H,2-8H2,1H3/t16-,17+,19-,22-/m0/s1
InChIKeyBVTCESGCOQPSHF-YZIUBNRHSA-N
MW348.45 g/mol
LogP4.02
Rot. Bonds2

About 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

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 (PubChem CID 10736500) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID10736500
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name2-[[(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
SMILESC[C@]12CC[C@@H]3c4cc(CC(C#N)C#N)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C22H24N2O2/c1-22-7-6-16-17(19(22)4-5-21(22)26)3-2-14-10-20(25)15(9-18(14)16)8-13(11-23)12-24/h9-10,13,16-17,19,25H,2-8H2,1H3/t16-,17+,19-,22-/m0/s1
InChIKeyBVTCESGCOQPSHF-YZIUBNRHSA-N
XLogP4.02
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(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
(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
(2E)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile
CID 11163473
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
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
(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
CID 11609517
(8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90900973
(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10222912
(2Z)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile
CID 58636516
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(8S,9S,13S,14S)-2-ethyl-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 69274004
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@@H]3c4cc(CC(C#N)C#N)c(O)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of 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?
The InChIKey is BVTCESGCOQPSHF-YZIUBNRHSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-22-7-6-16-17(19(22)4-5-21(22)26)3-2-14-10-20(25)15(9-18(14)16)8-13(11-23)12-24/h9-10,13,16-17,19,25H,2-8H2,1H3/t16-,17+,19-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 348.45 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10736500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).