2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile

C20H25NO2 — CID 129373539

IUPAC2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
SMILESC[C@]12CC=C3C4=C(CC[C@H]3[C@H]1CC[C@]2(O)CC#N)CC(=O)CC4
InChIInChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h6,17-18,23H,2-5,7-10,12H2,1H3/t17-,18-,19+,20+/m1/s1
InChIKeyWUQMVSOZWZOUJR-ZRNYENFQSA-N
MW311.43 g/mol
LogP3.84
Rot. Bonds1

About 2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile

2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile (PubChem CID 129373539) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile.

Molecular Properties

Compound Name2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
PubChem CID129373539
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
SMILESC[C@]12CC=C3C4=C(CC[C@H]3[C@H]1CC[C@]2(O)CC#N)CC(=O)CC4
InChIInChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h6,17-18,23H,2-5,7-10,12H2,1H3/t17-,18-,19+,20+/m1/s1
InChIKeyWUQMVSOZWZOUJR-ZRNYENFQSA-N
XLogP3.84
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile with MolForge

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Related Compounds

(8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 125035708
(8S,13S,14S,17S)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
CID 18397127
1-[(13S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 71011535
13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 77389582
2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 177277198
2,2-dideuterio-2-[(8S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile
CID 169437251
2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 163199020
2-[(8R,9S,10R,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 67799095
(8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 70424295
(4'aS,4'bS,12'aS)-1'-(methoxymethyl)-12'a-methylspiro[1,3-dioxolane-2,8'-3,4,4a,4b,5,6,7,9,10,12-decahydro-2H-chrysene]-1'-ol
CID 68819273
2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile
CID 67798545
2-[(8S,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile
CID 11914685

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
The IUPAC name of 2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile (CID 129373539) is 2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile.
What is the SMILES notation for 2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
The canonical SMILES for 2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile is C[C@]12CC=C3C4=C(CC[C@H]3[C@H]1CC[C@]2(O)CC#N)CC(=O)CC4.
What is the InChIKey of 2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
The InChIKey is WUQMVSOZWZOUJR-ZRNYENFQSA-N. The full InChI is InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h6,17-18,23H,2-5,7-10,12H2,1H3/t17-,18-,19+,20+/m1/s1.
What are the key properties of 2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile has a molecular weight of 311.43 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile is sourced from PubChem (CID 129373539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).