(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

C21H33NO3 — CID 167349850

IUPAC(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
SMILESCOC[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/C21H33NO3/c1-19-8-5-16-15-6-9-20(23,13-25-2)11-14(15)3-4-17(16)18(19)7-10-21(19,24)12-22/h14-18,23-24H,3-11,13H2,1-2H3/t14-,15+,16-,17-,18+,19+,20-,21?/m1/s1
InChIKeyWYUZAIWSELXKOF-XUOSRMCRSA-N
MW347.50 g/mol
LogP3.27
Rot. Bonds2

About (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

(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 (PubChem CID 167349850) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167349850
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name(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
SMILESCOC[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/C21H33NO3/c1-19-8-5-16-15-6-9-20(23,13-25-2)11-14(15)3-4-17(16)18(19)7-10-21(19,24)12-22/h14-18,23-24H,3-11,13H2,1-2H3/t14-,15+,16-,17-,18+,19+,20-,21?/m1/s1
InChIKeyWYUZAIWSELXKOF-XUOSRMCRSA-N
XLogP3.27
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3S,5S,8R,9R,10S,13S,14S,17R)-3-(methoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442722
(3R,5R,8R,9R,10S,13S,14S,17R)-3-(methoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442472
(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(hydroxymethyl)-2-(methoxymethyl)-6a-methyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
CID 165371840
(3R,5R,8R,9R,10S,13R,14S,17S)-3-(methoxymethyl)-13-methyl-17-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134274910
(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 156859439
(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
CID 169019424
2-bromo-1-[(1R,2S,5R,7R,10R,11S,13S,14S)-5-hydroxy-5-(methoxymethyl)-14-methyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
CID 165371697
2-bromo-1-[(3R,5R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 146552446
(3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442725
(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-methoxy-8-(methoxymethyl)-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-ol;(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-(methoxymethyl)-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysene-1,8-diol;deuterio(fluoro)methane
CID 167695112

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[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-3-(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is WYUZAIWSELXKOF-XUOSRMCRSA-N. The full InChI is InChI=1S/C21H33NO3/c1-19-8-5-16-15-6-9-20(23,13-25-2)11-14(15)3-4-17(16)18(19)7-10-21(19,24)12-22/h14-18,23-24H,3-11,13H2,1-2H3/t14-,15+,16-,17-,18+,19+,20-,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 347.50 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167349850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).