(13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile

C26H30N2O — CID 71032167

IUPAC(13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
SMILESCc1c(C#N)ccc2c1CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)Cc1ccncc1
InChIInChI=1S/C26H30N2O/c1-17-19(16-27)3-4-21-20(17)5-6-23-22(21)7-11-25(2)24(23)8-12-26(25,29)15-18-9-13-28-14-10-18/h3-4,9-10,13-14,22-24,29H,5-8,11-12,15H2,1-2H3/t22?,23?,24?,25-,26+/m0/s1
InChIKeySGVGCVDBUYXMGG-YOYXNKRWSA-N
MW386.54 g/mol
LogP5.09
Rot. Bonds2

About (13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile

(13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile (PubChem CID 71032167) has the molecular formula C26H30N2O and a molecular weight of 386.54 g/mol. Its IUPAC name is (13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile.

Molecular Properties

Compound Name(13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
PubChem CID71032167
Molecular FormulaC26H30N2O
Molecular Weight386.54 g/mol
Exact Mass386.24
IUPAC Name(13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
SMILESCc1c(C#N)ccc2c1CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)Cc1ccncc1
InChIInChI=1S/C26H30N2O/c1-17-19(16-27)3-4-21-20(17)5-6-23-22(21)7-11-25(2)24(23)8-12-26(25,29)15-18-9-13-28-14-10-18/h3-4,9-10,13-14,22-24,29H,5-8,11-12,15H2,1-2H3/t22?,23?,24?,25-,26+/m0/s1
InChIKeySGVGCVDBUYXMGG-YOYXNKRWSA-N
XLogP5.09
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile?
The IUPAC name of (13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile (CID 71032167) is (13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile.
What is the SMILES notation for (13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile?
The canonical SMILES for (13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile is Cc1c(C#N)ccc2c1CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)Cc1ccncc1.
What is the InChIKey of (13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile?
The InChIKey is SGVGCVDBUYXMGG-YOYXNKRWSA-N. The full InChI is InChI=1S/C26H30N2O/c1-17-19(16-27)3-4-21-20(17)5-6-23-22(21)7-11-25(2)24(23)8-12-26(25,29)15-18-9-13-28-14-10-18/h3-4,9-10,13-14,22-24,29H,5-8,11-12,15H2,1-2H3/t22?,23?,24?,25-,26+/m0/s1.
What are the key properties of (13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile?
(13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile has a molecular weight of 386.54 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile is sourced from PubChem (CID 71032167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).