2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile

C21H31NO2 — CID 53261540

IUPAC2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
SMILESC[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](CC#N)[C@@]3(C)CC(=O)[C@@H]12
InChIInChI=1S/C21H31NO2/c1-20-9-7-15(23)11-14(20)3-5-16-17-6-4-13(8-10-22)21(17,2)12-18(24)19(16)20/h13-17,19,23H,3-9,11-12H2,1-2H3/t13-,14+,15-,16+,17+,19-,20+,21-/m1/s1
InChIKeyZTXVGRBGXNTKSV-JACJHEDTSA-N
MW329.48 g/mol
LogP4.10
Rot. Bonds1

About 2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile

2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile (PubChem CID 53261540) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
PubChem CID53261540
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
SMILESC[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](CC#N)[C@@]3(C)CC(=O)[C@@H]12
InChIInChI=1S/C21H31NO2/c1-20-9-7-15(23)11-14(20)3-5-16-17-6-4-13(8-10-22)21(17,2)12-18(24)19(16)20/h13-17,19,23H,3-9,11-12H2,1-2H3/t13-,14+,15-,16+,17+,19-,20+,21-/m1/s1
InChIKeyZTXVGRBGXNTKSV-JACJHEDTSA-N
XLogP4.10
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile with MolForge

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Related Compounds

2-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 91746648
(3R,5R,8S,9R,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 58857085
(3R,5R,8R,9R,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 124909931
(3R,5R,8S,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 22294396
(3S,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 99573712
(3S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 176996177
3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 11272
(3R,5S,8S,9S,10S,13S,14R,17R)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 125035222
(3S,5S,8R,9R,10S,13R,14R,17R)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 124918364
(3R,8S,10S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;methane
CID 142329984
(3R,5R,8S,9S,10S,13S,14S,17S)-17-(1,2-dihydroxyethyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 21145111
methyl (3S,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 86733144

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
The IUPAC name of 2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile (CID 53261540) is 2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile.
What is the SMILES notation for 2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
The canonical SMILES for 2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile is C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](CC#N)[C@@]3(C)CC(=O)[C@@H]12.
What is the InChIKey of 2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
The InChIKey is ZTXVGRBGXNTKSV-JACJHEDTSA-N. The full InChI is InChI=1S/C21H31NO2/c1-20-9-7-15(23)11-14(20)3-5-16-17-6-4-13(8-10-22)21(17,2)12-18(24)19(16)20/h13-17,19,23H,3-9,11-12H2,1-2H3/t13-,14+,15-,16+,17+,19-,20+,21-/m1/s1.
What are the key properties of 2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile has a molecular weight of 329.48 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile is sourced from PubChem (CID 53261540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).