(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile

C22H27NO — CID 87569308

IUPAC(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
SMILESC=C1C(=C)[C@@H]2[C@@H](CC[C@]3(C)C(C#N)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C22H27NO/c1-13-14(2)20-17-6-5-15(12-23)21(17,3)10-8-18(20)22(4)9-7-16(24)11-19(13)22/h11,15,17-18,20H,1-2,5-10H2,3-4H3/t15?,17-,18+,20-,21+,22+/m0/s1
InChIKeyWQSCSTXYQCBWAL-NOYHAOBRSA-N
MW321.46 g/mol
LogP4.99
Rot. Bonds

About (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile

(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 87569308) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID87569308
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
SMILESC=C1C(=C)[C@@H]2[C@@H](CC[C@]3(C)C(C#N)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C22H27NO/c1-13-14(2)20-17-6-5-15(12-23)21(17,3)10-8-18(20)22(4)9-7-16(24)11-19(13)22/h11,15,17-18,20H,1-2,5-10H2,3-4H3/t15?,17-,18+,20-,21+,22+/m0/s1
InChIKeyWQSCSTXYQCBWAL-NOYHAOBRSA-N
XLogP4.99
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile with MolForge

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Related Compounds

(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 57172915
(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 25125951
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 46236154
(8S,9R,10R,13S,14S)-6-formyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91011869
(6S,8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91417096
(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile
CID 10419691
(8R,9S,10S,13S,14S,17R)-1,1,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 70893642
(7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 25124607
(8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91071154
13-methyl-3-oxospiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-carbonitrile
CID 90714263
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile
CID 91223735
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 90906743

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile (CID 87569308) is (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile is C=C1C(=C)[C@@H]2[C@@H](CC[C@]3(C)C(C#N)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12.
What is the InChIKey of (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is WQSCSTXYQCBWAL-NOYHAOBRSA-N. The full InChI is InChI=1S/C22H27NO/c1-13-14(2)20-17-6-5-15(12-23)21(17,3)10-8-18(20)22(4)9-7-16(24)11-19(13)22/h11,15,17-18,20H,1-2,5-10H2,3-4H3/t15?,17-,18+,20-,21+,22+/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile?
(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 321.46 g/mol, XLogP of 4.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 87569308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).