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

C27H34N2O2 — CID 118889285

IUPAC(13S,17R)-17-hydroxy-17-[(1-hydroxy-2-methyl-2H-pyridin-4-yl)methyl]-4,13-dimethyl-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)CC1=CC(C)N(O)C=C1
InChIInChI=1S/C27H34N2O2/c1-17-14-19(10-13-29(17)31)15-27(30)12-9-25-24-7-6-21-18(2)20(16-28)4-5-22(21)23(24)8-11-26(25,27)3/h4-5,10,13-14,17,23-25,30-31H,6-9,11-12,15H2,1-3H3/t17?,23?,24?,25?,26-,27+/m0/s1
InChIKeyHPCSTSPBQPHYIL-XYEHEGBDSA-N
MW418.58 g/mol
LogP5.38
Rot. Bonds2

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

(13S,17R)-17-hydroxy-17-[(1-hydroxy-2-methyl-2H-pyridin-4-yl)methyl]-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile (PubChem CID 118889285) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is (13S,17R)-17-hydroxy-17-[(1-hydroxy-2-methyl-2H-pyridin-4-yl)methyl]-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile.

Molecular Properties

Compound Name(13S,17R)-17-hydroxy-17-[(1-hydroxy-2-methyl-2H-pyridin-4-yl)methyl]-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
PubChem CID118889285
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name(13S,17R)-17-hydroxy-17-[(1-hydroxy-2-methyl-2H-pyridin-4-yl)methyl]-4,13-dimethyl-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)CC1=CC(C)N(O)C=C1
InChIInChI=1S/C27H34N2O2/c1-17-14-19(10-13-29(17)31)15-27(30)12-9-25-24-7-6-21-18(2)20(16-28)4-5-22(21)23(24)8-11-26(25,27)3/h4-5,10,13-14,17,23-25,30-31H,6-9,11-12,15H2,1-3H3/t17?,23?,24?,25?,26-,27+/m0/s1
InChIKeyHPCSTSPBQPHYIL-XYEHEGBDSA-N
XLogP5.38
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (13S,17R)-17-hydroxy-17-[(1-hydroxy-2-methyl-2H-pyridin-4-yl)methyl]-4,13-dimethyl-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-17-[(1-hydroxy-2-methyl-2H-pyridin-4-yl)methyl]-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile?
The IUPAC name of (13S,17R)-17-hydroxy-17-[(1-hydroxy-2-methyl-2H-pyridin-4-yl)methyl]-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile (CID 118889285) is (13S,17R)-17-hydroxy-17-[(1-hydroxy-2-methyl-2H-pyridin-4-yl)methyl]-4,13-dimethyl-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-17-[(1-hydroxy-2-methyl-2H-pyridin-4-yl)methyl]-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile?
The canonical SMILES for (13S,17R)-17-hydroxy-17-[(1-hydroxy-2-methyl-2H-pyridin-4-yl)methyl]-4,13-dimethyl-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)CC1=CC(C)N(O)C=C1.
What is the InChIKey of (13S,17R)-17-hydroxy-17-[(1-hydroxy-2-methyl-2H-pyridin-4-yl)methyl]-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile?
The InChIKey is HPCSTSPBQPHYIL-XYEHEGBDSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-17-14-19(10-13-29(17)31)15-27(30)12-9-25-24-7-6-21-18(2)20(16-28)4-5-22(21)23(24)8-11-26(25,27)3/h4-5,10,13-14,17,23-25,30-31H,6-9,11-12,15H2,1-3H3/t17?,23?,24?,25?,26-,27+/m0/s1.
What are the key properties of (13S,17R)-17-hydroxy-17-[(1-hydroxy-2-methyl-2H-pyridin-4-yl)methyl]-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile?
(13S,17R)-17-hydroxy-17-[(1-hydroxy-2-methyl-2H-pyridin-4-yl)methyl]-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile has a molecular weight of 418.58 g/mol, XLogP of 5.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17R)-17-hydroxy-17-[(1-hydroxy-2-methyl-2H-pyridin-4-yl)methyl]-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile is sourced from PubChem (CID 118889285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).