(17S)-10,13-dimethyl-3,3'-dimethylidenespiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopentane]-7-carbonitrile

C26H33N — CID 143203106

IUPAC(17S)-10,13-dimethyl-3,3'-dimethylidenespiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopentane]-7-carbonitrile
SMILESC=C1C=C2CC(C#N)C3C(=CCC4(C)C3CC[C@@]43CCC(=C)C3)C2(C)CC1
InChIInChI=1S/C26H33N/c1-17-5-9-24(3)20(13-17)14-19(16-27)23-21(24)7-10-25(4)22(23)8-12-26(25)11-6-18(2)15-26/h7,13,19,22-23H,1-2,5-6,8-12,14-15H2,3-4H3/t19?,22?,23?,24?,25?,26-/m1/s1
InChIKeyATGYBZYARFQJQF-IBNJLFTJSA-N
MW359.56 g/mol
LogP6.90
Rot. Bonds

About (17S)-10,13-dimethyl-3,3'-dimethylidenespiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopentane]-7-carbonitrile

(17S)-10,13-dimethyl-3,3'-dimethylidenespiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopentane]-7-carbonitrile (PubChem CID 143203106) has the molecular formula C26H33N and a molecular weight of 359.56 g/mol. Its IUPAC name is (17S)-10,13-dimethyl-3,3'-dimethylidenespiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopentane]-7-carbonitrile.

Molecular Properties

Compound Name(17S)-10,13-dimethyl-3,3'-dimethylidenespiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopentane]-7-carbonitrile
PubChem CID143203106
Molecular FormulaC26H33N
Molecular Weight359.56 g/mol
Exact Mass359.26
IUPAC Name(17S)-10,13-dimethyl-3,3'-dimethylidenespiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopentane]-7-carbonitrile
SMILESC=C1C=C2CC(C#N)C3C(=CCC4(C)C3CC[C@@]43CCC(=C)C3)C2(C)CC1
InChIInChI=1S/C26H33N/c1-17-5-9-24(3)20(13-17)14-19(16-27)23-21(24)7-10-25(4)22(23)8-12-26(25)11-6-18(2)15-26/h7,13,19,22-23H,1-2,5-6,8-12,14-15H2,3-4H3/t19?,22?,23?,24?,25?,26-/m1/s1
InChIKeyATGYBZYARFQJQF-IBNJLFTJSA-N
XLogP6.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.56
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (17S)-10,13-dimethyl-3,3'-dimethylidenespiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopentane]-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-10,13-dimethyl-3,3'-dimethylidenespiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopentane]-7-carbonitrile?
The IUPAC name of (17S)-10,13-dimethyl-3,3'-dimethylidenespiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopentane]-7-carbonitrile (CID 143203106) is (17S)-10,13-dimethyl-3,3'-dimethylidenespiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopentane]-7-carbonitrile.
What is the SMILES notation for (17S)-10,13-dimethyl-3,3'-dimethylidenespiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopentane]-7-carbonitrile?
The canonical SMILES for (17S)-10,13-dimethyl-3,3'-dimethylidenespiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopentane]-7-carbonitrile is C=C1C=C2CC(C#N)C3C(=CCC4(C)C3CC[C@@]43CCC(=C)C3)C2(C)CC1.
What is the InChIKey of (17S)-10,13-dimethyl-3,3'-dimethylidenespiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopentane]-7-carbonitrile?
The InChIKey is ATGYBZYARFQJQF-IBNJLFTJSA-N. The full InChI is InChI=1S/C26H33N/c1-17-5-9-24(3)20(13-17)14-19(16-27)23-21(24)7-10-25(4)22(23)8-12-26(25)11-6-18(2)15-26/h7,13,19,22-23H,1-2,5-6,8-12,14-15H2,3-4H3/t19?,22?,23?,24?,25?,26-/m1/s1.
What are the key properties of (17S)-10,13-dimethyl-3,3'-dimethylidenespiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopentane]-7-carbonitrile?
(17S)-10,13-dimethyl-3,3'-dimethylidenespiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopentane]-7-carbonitrile has a molecular weight of 359.56 g/mol, XLogP of 6.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-10,13-dimethyl-3,3'-dimethylidenespiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopentane]-7-carbonitrile is sourced from PubChem (CID 143203106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).