(3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile

C22H35NO2 — CID 167349897

IUPAC(3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
SMILESCCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC2(O)C#N)C1
InChIInChI=1S/C22H35NO2/c1-3-9-21(24)11-7-16-15(13-21)4-5-18-17(16)6-10-20(2)19(18)8-12-22(20,25)14-23/h15-19,24-25H,3-13H2,1-2H3/t15-,16+,17-,18-,19+,20+,21-,22?/m1/s1
InChIKeyNHKKEYMZHPMEAA-VITHXFMMSA-N
MW345.53 g/mol
LogP4.42
Rot. Bonds2

About (3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile

(3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 167349897) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID167349897
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name(3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
SMILESCCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC2(O)C#N)C1
InChIInChI=1S/C22H35NO2/c1-3-9-21(24)11-7-16-15(13-21)4-5-18-17(16)6-10-20(2)19(18)8-12-22(20,25)14-23/h15-19,24-25H,3-13H2,1-2H3/t15-,16+,17-,18-,19+,20+,21-,22?/m1/s1
InChIKeyNHKKEYMZHPMEAA-VITHXFMMSA-N
XLogP4.42
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile with MolForge

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Related Compounds

(3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-3-(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 167349850
1-[(3R,5R,8R,9R,10S,13S,14S,17R)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 167349833
(3R,5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxypropan-2-yl)-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 169292573
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 146660065
(2R)-8-ethyl-7-methyl-2-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol
CID 163731043
4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile
CID 146659472
ethyl (4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-12a-methyl-1-oxo-8-propyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate
CID 166042238
(3R,5R,8R,9S,10S,13S,14R,17R)-17-ethynyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124935297
(3R,5S,13S,17R)-17-ethynyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 10425036
(3R,5R,8R,9S,10S,13S,14S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 169292570
1-[2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 170276367
(3S,5R,8R,9R,10S,13S,14S)-3-ethyl-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158406878

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile (CID 167349897) is (3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile is CCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC2(O)C#N)C1.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is NHKKEYMZHPMEAA-VITHXFMMSA-N. The full InChI is InChI=1S/C22H35NO2/c1-3-9-21(24)11-7-16-15(13-21)4-5-18-17(16)6-10-20(2)19(18)8-12-22(20,25)14-23/h15-19,24-25H,3-13H2,1-2H3/t15-,16+,17-,18-,19+,20+,21-,22?/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
(3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 345.53 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 167349897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).