(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile

C23H33NO2 — CID 70524641

IUPAC(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESCC1(C)C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]4(C)O)[C@@]2(C)CC(C#N)=C1O
InChIInChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14(13-24)19(20)25)8-10-22(4)17(15)9-11-23(22,5)26/h7,15-17,25-26H,6,8-12H2,1-5H3/t15-,16+,17+,21-,22+,23-/m1/s1
InChIKeyFOYQMDSYQXXPEL-YNPYCLRTSA-N
MW355.52 g/mol
LogP5.28
Rot. Bonds

About (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile

(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile (PubChem CID 70524641) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
PubChem CID70524641
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESCC1(C)C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]4(C)O)[C@@]2(C)CC(C#N)=C1O
InChIInChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14(13-24)19(20)25)8-10-22(4)17(15)9-11-23(22,5)26/h7,15-17,25-26H,6,8-12H2,1-5H3/t15-,16+,17+,21-,22+,23-/m1/s1
InChIKeyFOYQMDSYQXXPEL-YNPYCLRTSA-N
XLogP5.28
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile (CID 70524641) is (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile is CC1(C)C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]4(C)O)[C@@]2(C)CC(C#N)=C1O.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The InChIKey is FOYQMDSYQXXPEL-YNPYCLRTSA-N. The full InChI is InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14(13-24)19(20)25)8-10-22(4)17(15)9-11-23(22,5)26/h7,15-17,25-26H,6,8-12H2,1-5H3/t15-,16+,17+,21-,22+,23-/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile has a molecular weight of 355.52 g/mol, XLogP of 5.28, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile is sourced from PubChem (CID 70524641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).