(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile

C25H30N2O — CID 118691599

IUPAC(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile
SMILESC[C@]12CC[C@H](O)CC1=C(C#N)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C25H30N2O/c1-24-10-8-22-19(21(24)6-5-20(24)16-4-3-11-27-15-16)12-17(14-26)23-13-18(28)7-9-25(22,23)2/h3-5,11,15,18-19,21-22,28H,6-10,12-13H2,1-2H3/t18-,19-,21-,22-,24+,25+/m0/s1
InChIKeyXMYHDPOWFDNIDA-SQRYLOHGSA-N
MW374.53 g/mol
LogP5.29
Rot. Bonds1

About (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile

(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile (PubChem CID 118691599) has the molecular formula C25H30N2O and a molecular weight of 374.53 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile
PubChem CID118691599
Molecular FormulaC25H30N2O
Molecular Weight374.53 g/mol
Exact Mass374.24
IUPAC Name(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile
SMILESC[C@]12CC[C@H](O)CC1=C(C#N)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C25H30N2O/c1-24-10-8-22-19(21(24)6-5-20(24)16-4-3-11-27-15-16)12-17(14-26)23-13-18(28)7-9-25(22,23)2/h3-5,11,15,18-19,21-22,28H,6-10,12-13H2,1-2H3/t18-,19-,21-,22-,24+,25+/m0/s1
InChIKeyXMYHDPOWFDNIDA-SQRYLOHGSA-N
XLogP5.29
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile (CID 118691599) is (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile is C[C@]12CC[C@H](O)CC1=C(C#N)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile?
The InChIKey is XMYHDPOWFDNIDA-SQRYLOHGSA-N. The full InChI is InChI=1S/C25H30N2O/c1-24-10-8-22-19(21(24)6-5-20(24)16-4-3-11-27-15-16)12-17(14-26)23-13-18(28)7-9-25(22,23)2/h3-5,11,15,18-19,21-22,28H,6-10,12-13H2,1-2H3/t18-,19-,21-,22-,24+,25+/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile?
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile has a molecular weight of 374.53 g/mol, XLogP of 5.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile is sourced from PubChem (CID 118691599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).