(10R,13S,17R)-17-hydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

C22H33NO3 — CID 16627119

IUPAC(10R,13S,17R)-17-hydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESCOC1(OC)CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@]2(O)C#N)C1
InChIInChI=1S/C22H33NO3/c1-19-11-12-22(25-3,26-4)13-15(19)5-6-16-17(19)7-9-20(2)18(16)8-10-21(20,24)14-23/h5,16-18,24H,6-13H2,1-4H3/t16?,17?,18?,19-,20-,21-/m0/s1
InChIKeyLXRARGUENMWWRO-AYUYWISESA-N
MW359.51 g/mol
LogP4.19
Rot. Bonds2

About (10R,13S,17R)-17-hydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

(10R,13S,17R)-17-hydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 16627119) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (10R,13S,17R)-17-hydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(10R,13S,17R)-17-hydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID16627119
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(10R,13S,17R)-17-hydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESCOC1(OC)CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@]2(O)C#N)C1
InChIInChI=1S/C22H33NO3/c1-19-11-12-22(25-3,26-4)13-15(19)5-6-16-17(19)7-9-20(2)18(16)8-10-21(20,24)14-23/h5,16-18,24H,6-13H2,1-4H3/t16?,17?,18?,19-,20-,21-/m0/s1
InChIKeyLXRARGUENMWWRO-AYUYWISESA-N
XLogP4.19
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (10R,13S,17R)-17-hydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile with MolForge

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Related Compounds

17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 3782755
(8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 102057153
[(3R,8S,9S,10R,13S,14R,17R)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124898923
[(17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 44656415
[(3R,8S,9R,10R,13S,14R,17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124837838
(8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163028332
(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124898787
(3S,8R,9S,10R,13R,14R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867714
(3S,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867745
lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid
CID 173366603
1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 121349206
10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 14445373

Frequently Asked Questions

What is the IUPAC name of (10R,13S,17R)-17-hydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (10R,13S,17R)-17-hydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (CID 16627119) is (10R,13S,17R)-17-hydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (10R,13S,17R)-17-hydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (10R,13S,17R)-17-hydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is COC1(OC)CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@]2(O)C#N)C1.
What is the InChIKey of (10R,13S,17R)-17-hydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is LXRARGUENMWWRO-AYUYWISESA-N. The full InChI is InChI=1S/C22H33NO3/c1-19-11-12-22(25-3,26-4)13-15(19)5-6-16-17(19)7-9-20(2)18(16)8-10-21(20,24)14-23/h5,16-18,24H,6-13H2,1-4H3/t16?,17?,18?,19-,20-,21-/m0/s1.
What are the key properties of (10R,13S,17R)-17-hydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
(10R,13S,17R)-17-hydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 359.51 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,17R)-17-hydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 16627119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).