(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

C21H29NO — CID 70893642

IUPAC(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
SMILESCC1(C)CC(=O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](C#N)CC[C@@H]34)[C@H]21
InChIInChI=1S/C21H29NO/c1-20(2)11-15(23)10-13-4-6-16-17(19(13)20)8-9-21(3)14(12-22)5-7-18(16)21/h10,14,16-19H,4-9,11H2,1-3H3/t14-,16+,17-,18-,19-,21+/m0/s1
InChIKeyRPEBZDWRGPDQRB-IFKPNGQCSA-N
MW311.47 g/mol
LogP4.90
Rot. Bonds

About (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

(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 (PubChem CID 70893642) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70893642
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(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
SMILESCC1(C)CC(=O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](C#N)CC[C@@H]34)[C@H]21
InChIInChI=1S/C21H29NO/c1-20(2)11-15(23)10-13-4-6-16-17(19(13)20)8-9-21(3)14(12-22)5-7-18(16)21/h10,14,16-19H,4-9,11H2,1-3H3/t14-,16+,17-,18-,19-,21+/m0/s1
InChIKeyRPEBZDWRGPDQRB-IFKPNGQCSA-N
XLogP4.90
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 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
(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
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)-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
[(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 87697302
13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 74388797
(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
(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027643
(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
(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
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC(=O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](C#N)CC[C@@H]34)[C@H]21.
What is the InChIKey of (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?
The InChIKey is RPEBZDWRGPDQRB-IFKPNGQCSA-N. The full InChI is InChI=1S/C21H29NO/c1-20(2)11-15(23)10-13-4-6-16-17(19(13)20)8-9-21(3)14(12-22)5-7-18(16)21/h10,14,16-19H,4-9,11H2,1-3H3/t14-,16+,17-,18-,19-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 311.47 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70893642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).