(8R,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile

C22H29NO2 — CID 928512

IUPAC(8R,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@]43C)OCCO5)[C@H]1CC=C2C#N
InChIInChI=1S/C22H29NO2/c1-20-8-7-19-17(18(20)6-4-16(20)14-23)5-3-15-13-22(24-11-12-25-22)10-9-21(15,19)2/h3-4,17-19H,5-13H2,1-2H3/t17-,18+,19-,20+,21+/m0/s1
InChIKeyUUOPVYRGTRIXRT-QGLKVJOYSA-N
MW339.48 g/mol
LogP4.75
Rot. Bonds

About (8R,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile

(8R,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile (PubChem CID 928512) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (8R,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile.

Molecular Properties

Compound Name(8R,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
PubChem CID928512
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(8R,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@]43C)OCCO5)[C@H]1CC=C2C#N
InChIInChI=1S/C22H29NO2/c1-20-8-7-19-17(18(20)6-4-16(20)14-23)5-3-15-13-22(24-11-12-25-22)10-9-21(15,19)2/h3-4,17-19H,5-13H2,1-2H3/t17-,18+,19-,20+,21+/m0/s1
InChIKeyUUOPVYRGTRIXRT-QGLKVJOYSA-N
XLogP4.75
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-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,10S,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile?
The IUPAC name of (8R,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile (CID 928512) is (8R,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile.
What is the SMILES notation for (8R,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile?
The canonical SMILES for (8R,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile is C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@]43C)OCCO5)[C@H]1CC=C2C#N.
What is the InChIKey of (8R,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile?
The InChIKey is UUOPVYRGTRIXRT-QGLKVJOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-20-8-7-19-17(18(20)6-4-16(20)14-23)5-3-15-13-22(24-11-12-25-22)10-9-21(15,19)2/h3-4,17-19H,5-13H2,1-2H3/t17-,18+,19-,20+,21+/m0/s1.
What are the key properties of (8R,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile?
(8R,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile has a molecular weight of 339.48 g/mol, XLogP of 4.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile is sourced from PubChem (CID 928512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).