2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile

C22H31NO2 — CID 91245244

IUPAC2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile
SMILESCC(O)(C#N)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C22H31NO2/c1-20-10-8-15(24)12-14(20)4-5-16-17-6-7-19(22(3,25)13-23)21(17,2)11-9-18(16)20/h4,16-19,25H,5-12H2,1-3H3/t16-,17-,18+,19-,20+,21-,22?/m0/s1
InChIKeyTWXYNWNINBOPJI-XUGIDXIMSA-N
MW341.50 g/mol
LogP4.41
Rot. Bonds1

About 2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile

2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile (PubChem CID 91245244) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile.

Molecular Properties

Compound Name2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile
PubChem CID91245244
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile
SMILESCC(O)(C#N)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C22H31NO2/c1-20-10-8-15(24)12-14(20)4-5-16-17-6-7-19(22(3,25)13-23)21(17,2)11-9-18(16)20/h4,16-19,25H,5-12H2,1-3H3/t16-,17-,18+,19-,20+,21-,22?/m0/s1
InChIKeyTWXYNWNINBOPJI-XUGIDXIMSA-N
XLogP4.41
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-oxiran-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 102011611
acetylene;(10R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 144551991
(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol
CID 58100326
17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 90949496
10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163014763
(10R,13R)-17-(5-hydroxy-5-propan-2-ylhept-6-en-2-yl)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163195197
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11280982
[2-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90801580
(17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90780453
(10R,13S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134212723
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10778605
(8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163135633

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile?
The IUPAC name of 2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile (CID 91245244) is 2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile.
What is the SMILES notation for 2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile?
The canonical SMILES for 2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile is CC(O)(C#N)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of 2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile?
The InChIKey is TWXYNWNINBOPJI-XUGIDXIMSA-N. The full InChI is InChI=1S/C22H31NO2/c1-20-10-8-15(24)12-14(20)4-5-16-17-6-7-19(22(3,25)13-23)21(17,2)11-9-18(16)20/h4,16-19,25H,5-12H2,1-3H3/t16-,17-,18+,19-,20+,21-,22?/m0/s1.
What are the key properties of 2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile?
2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile has a molecular weight of 341.50 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile is sourced from PubChem (CID 91245244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).