3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

C23H37NO2 — CID 123189455

IUPAC3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESCCCOC1CC2(C)C(CCC3C4CCC(C#N)C4(C)CCC32)CC1O
InChIInChI=1S/C23H37NO2/c1-4-11-26-21-13-23(3)15(12-20(21)25)5-7-17-18-8-6-16(14-24)22(18,2)10-9-19(17)23/h15-21,25H,4-13H2,1-3H3
InChIKeyPHSMBQHSASVTFV-UHFFFAOYSA-N
MW359.55 g/mol
LogP4.93
Rot. Bonds3

About 3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 123189455) has the molecular formula C23H37NO2 and a molecular weight of 359.55 g/mol. Its IUPAC name is 3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID123189455
Molecular FormulaC23H37NO2
Molecular Weight359.55 g/mol
Exact Mass359.28
IUPAC Name3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESCCCOC1CC2(C)C(CCC3C4CCC(C#N)C4(C)CCC32)CC1O
InChIInChI=1S/C23H37NO2/c1-4-11-26-21-13-23(3)15(12-20(21)25)5-7-17-18-8-6-16(14-24)22(18,2)10-9-19(17)23/h15-21,25H,4-13H2,1-3H3
InChIKeyPHSMBQHSASVTFV-UHFFFAOYSA-N
XLogP4.93
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile with MolForge

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Related Compounds

(2S,3S,5S,8R,9S,10S,13S,14S,17R)-2-cyclopropyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 121369498
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 118490416
(3S,5R,8S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 102247197
3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 123356444
(1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;2-methoxyethanol;sulfuric acid
CID 159451888
(3S,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 86733141
10,13-dimethyl-2-(trifluoromethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 144778560
(2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-methoxy-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2R,3S,5S,8S,9S,10S,13R,14S,17S)-2-methoxy-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 160967610
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10545349
(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-methoxyethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 129180970
1-[(2S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67837543
[(3R)-17-cyano-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanolate;methane;rubidium(1+)
CID 145316205

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of 3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (CID 123189455) is 3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for 3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for 3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is CCCOC1CC2(C)C(CCC3C4CCC(C#N)C4(C)CCC32)CC1O.
What is the InChIKey of 3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is PHSMBQHSASVTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO2/c1-4-11-26-21-13-23(3)15(12-20(21)25)5-7-17-18-8-6-16(14-24)22(18,2)10-9-19(17)23/h15-21,25H,4-13H2,1-3H3.
What are the key properties of 3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 359.55 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 123189455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).