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

C20H31NO — CID 10756731

IUPAC(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC[C@]12CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C#N)CC[C@@H]34)[C@H]1CC[C@@H](O)C2
InChIInChI=1S/C20H31NO/c1-19-9-7-16-15(17(19)6-4-14(22)11-19)8-10-20(2)13(12-21)3-5-18(16)20/h13-18,22H,3-11H2,1-2H3/t13-,14-,15+,16-,17-,18+,19-,20-/m1/s1
InChIKeyCJFPTDAAXNVNFP-WHLNWLGISA-N
MW301.47 g/mol
LogP4.53
Rot. Bonds

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

(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 10756731) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID10756731
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC[C@]12CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C#N)CC[C@@H]34)[C@H]1CC[C@@H](O)C2
InChIInChI=1S/C20H31NO/c1-19-9-7-16-15(17(19)6-4-14(22)11-19)8-10-20(2)13(12-21)3-5-18(16)20/h13-18,22H,3-11H2,1-2H3/t13-,14-,15+,16-,17-,18+,19-,20-/m1/s1
InChIKeyCJFPTDAAXNVNFP-WHLNWLGISA-N
XLogP4.53
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(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
(1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile
CID 151953861
(3R,4R,5S,8R,9S,10R,13S,14S,17S)-4-ethyl-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;(3R,4R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 161421938
(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
[(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
4-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;methanol
CID 144778678
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
(3S,5S,8R,9R,10R,13S,16R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile
CID 118580569
(8R,9S,10S,13S,14S,17R)-1,1,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 70893642
(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
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

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (CID 10756731) is (3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is C[C@]12CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C#N)CC[C@@H]34)[C@H]1CC[C@@H](O)C2.
What is the InChIKey of (3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is CJFPTDAAXNVNFP-WHLNWLGISA-N. The full InChI is InChI=1S/C20H31NO/c1-19-9-7-16-15(17(19)6-4-14(22)11-19)8-10-20(2)13(12-21)3-5-18(16)20/h13-18,22H,3-11H2,1-2H3/t13-,14-,15+,16-,17-,18+,19-,20-/m1/s1.
What are the key properties of (3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 301.47 g/mol, XLogP of 4.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 10756731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).