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

C23H35NO4 — CID 123356444

IUPAC3-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
SMILESCOCCOC1CC2(C)C(CCC3C4CCC(C#N)C4(C)CC(=O)C32)CC1O
InChIInChI=1S/C23H35NO4/c1-22-11-19(26)21-16(17(22)7-5-15(22)13-24)6-4-14-10-18(25)20(12-23(14,21)2)28-9-8-27-3/h14-18,20-21,25H,4-12H2,1-3H3
InChIKeyVATXZYZAGIPMQO-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.35
Rot. Bonds4

About 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

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 (PubChem CID 123356444) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID123356444
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name3-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
SMILESCOCCOC1CC2(C)C(CCC3C4CCC(C#N)C4(C)CC(=O)C32)CC1O
InChIInChI=1S/C23H35NO4/c1-22-11-19(26)21-16(17(22)7-5-15(22)13-24)6-4-14-10-18(25)20(12-23(14,21)2)28-9-8-27-3/h14-18,20-21,25H,4-12H2,1-3H3
InChIKeyVATXZYZAGIPMQO-UHFFFAOYSA-N
XLogP3.35
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(2S,3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-2-methoxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;(2S,3S,5S,8S,9S,10S,13R,14S,17S)-3-hydroxy-2,10,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;(2S,3S,5S,8S,9S,10S,11S,13R,14S,17R)-2-(2-methoxyethoxy)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol;(2S,3S,5S,8S,9S,10S,11S,13R,14S,17S)-11-methoxy-2,10,13,17-tetramethyl-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,11S,13R,14S,17S)-11-methoxy-2,10,13,17-tetramethyl-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,11S,13R,14S,17R)-11-methoxy-2,10,13,17-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3S,5S,8S,9S,10S,11S,13R,14S,17S)-10,13,17-trimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 159783624
(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
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-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 86733303
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
chloromethane;dichloromethane;(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione;(1S,2S,4R,6S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15,18-dione;dimethylphosphane;ethanol;(2S,3S,5S,8S,9S,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione;(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-ethoxy-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-carbonitrile;(3R,5S,8S,9S,10S,11S,13S,14S)-11-hydroxy-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;sulfuric acid;(3R,5S,8S,9S,10S,13S,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 157106000
(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
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
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
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
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-[(2R)-2-ethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 10648743
methyl 3,4,5-trihydroxy-6-[2-(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)-2-oxoethoxy]oxane-2-carboxylate
CID 4644589

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOC1CC2(C)C(CCC3C4CCC(C#N)C4(C)CC(=O)C32)CC1O.
What is the InChIKey of 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?
The InChIKey is VATXZYZAGIPMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4/c1-22-11-19(26)21-16(17(22)7-5-15(22)13-24)6-4-14-10-18(25)20(12-23(14,21)2)28-9-8-27-3/h14-18,20-21,25H,4-12H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 389.54 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123356444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).