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 3793747

IUPAC10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
SMILESCC12CCC3C(CC=C4CC5(CCC43C)OCCO5)C1CC=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
InChIKeyUUOPVYRGTRIXRT-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.75
Rot. Bonds

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

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 3793747) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 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 Name10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
PubChem CID3793747
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
SMILESCC12CCC3C(CC=C4CC5(CCC43C)OCCO5)C1CC=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
InChIKeyUUOPVYRGTRIXRT-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 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 10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile (CID 3793747) is 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 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 10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile is CC12CCC3C(CC=C4CC5(CCC43C)OCCO5)C1CC=C2C#N.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile?
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 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 3793747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).