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

C24H37NO — CID 121369498

IUPAC(2S,3S,5S,8R,9S,10S,13S,14S,17R)-2-cyclopropyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](C#N)CC[C@@H]34)[C@@]2(C)C[C@@H]1OC1CC1
InChIInChI=1S/C24H37NO/c1-15-12-16-4-8-19-20-9-5-17(14-25)23(20,2)11-10-21(19)24(16,3)13-22(15)26-18-6-7-18/h15-22H,4-13H2,1-3H3/t15-,16-,17-,19-,20-,21-,22-,23+,24-/m0/s1
InChIKeyKUESVTKQYQXBPI-IEMRASJKSA-N
MW355.57 g/mol
LogP5.96
Rot. Bonds2

About (2S,3S,5S,8R,9S,10S,13S,14S,17R)-2-cyclopropyloxy-3,10,13-trimethyl-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,17R)-2-cyclopropyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 121369498) has the molecular formula C24H37NO and a molecular weight of 355.57 g/mol. Its IUPAC name is (2S,3S,5S,8R,9S,10S,13S,14S,17R)-2-cyclopropyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(2S,3S,5S,8R,9S,10S,13S,14S,17R)-2-cyclopropyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID121369498
Molecular FormulaC24H37NO
Molecular Weight355.57 g/mol
Exact Mass355.29
IUPAC Name(2S,3S,5S,8R,9S,10S,13S,14S,17R)-2-cyclopropyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](C#N)CC[C@@H]34)[C@@]2(C)C[C@@H]1OC1CC1
InChIInChI=1S/C24H37NO/c1-15-12-16-4-8-19-20-9-5-17(14-25)23(20,2)11-10-21(19)24(16,3)13-22(15)26-18-6-7-18/h15-22H,4-13H2,1-3H3/t15-,16-,17-,19-,20-,21-,22-,23+,24-/m0/s1
InChIKeyKUESVTKQYQXBPI-IEMRASJKSA-N
XLogP5.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.57
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

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
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
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10545349
(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
(3R,5R,8S,9S,10S,11S,13S,14S,17S)-11-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 121369468
(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,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
(2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-methoxy-10,13,17-trimethyl-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,13R,14S,17S)-2-methoxy-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 160967610
[(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
(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-10,13-dimethyl-2-propan-2-yloxy-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,17R)-3-hydroxy-10,13-dimethyl-2-propan-2-yloxy-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-10,13-dimethyl-2-propan-2-yloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;propan-2-ol;sulfuric acid
CID 158402752
(2S,3S,5S,8S,9S,10S,13R,14S,17R)-10,13,17-trimethyl-2-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 121369422

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8R,9S,10S,13S,14S,17R)-2-cyclopropyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (2S,3S,5S,8R,9S,10S,13S,14S,17R)-2-cyclopropyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (CID 121369498) is (2S,3S,5S,8R,9S,10S,13S,14S,17R)-2-cyclopropyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (2S,3S,5S,8R,9S,10S,13S,14S,17R)-2-cyclopropyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (2S,3S,5S,8R,9S,10S,13S,14S,17R)-2-cyclopropyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is C[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](C#N)CC[C@@H]34)[C@@]2(C)C[C@@H]1OC1CC1.
What is the InChIKey of (2S,3S,5S,8R,9S,10S,13S,14S,17R)-2-cyclopropyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is KUESVTKQYQXBPI-IEMRASJKSA-N. The full InChI is InChI=1S/C24H37NO/c1-15-12-16-4-8-19-20-9-5-17(14-25)23(20,2)11-10-21(19)24(16,3)13-22(15)26-18-6-7-18/h15-22H,4-13H2,1-3H3/t15-,16-,17-,19-,20-,21-,22-,23+,24-/m0/s1.
What are the key properties of (2S,3S,5S,8R,9S,10S,13S,14S,17R)-2-cyclopropyloxy-3,10,13-trimethyl-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,17R)-2-cyclopropyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 355.57 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,8R,9S,10S,13S,14S,17R)-2-cyclopropyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 121369498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).