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

C23H33NO — CID 68914388

IUPAC(7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
SMILESCC[C@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(CC)[C@@H](CC[C@]3(C)C#N)[C@H]12
InChIInChI=1S/C23H33NO/c1-4-15-12-16-13-17(25)6-7-18(16)19-8-11-23(5-2)20(21(15)19)9-10-22(23,3)14-24/h13,15,18-21H,4-12H2,1-3H3/t15-,18-,19+,20-,21+,22+,23-/m0/s1
InChIKeyCACAHAQIYCGHGL-MVEJSWDWSA-N
MW339.52 g/mol
LogP5.68
Rot. Bonds2

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

(7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 68914388) has the molecular formula C23H33NO and a molecular weight of 339.52 g/mol. Its IUPAC name is (7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID68914388
Molecular FormulaC23H33NO
Molecular Weight339.52 g/mol
Exact Mass339.26
IUPAC Name(7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
SMILESCC[C@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(CC)[C@@H](CC[C@]3(C)C#N)[C@H]12
InChIInChI=1S/C23H33NO/c1-4-15-12-16-13-17(25)6-7-18(16)19-8-11-23(5-2)20(21(15)19)9-10-22(23,3)14-24/h13,15,18-21H,4-12H2,1-3H3/t15-,18-,19+,20-,21+,22+,23-/m0/s1
InChIKeyCACAHAQIYCGHGL-MVEJSWDWSA-N
XLogP5.68
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(10R,13S,17R)-7,13-diethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115342
(1R,2S,3R,5S,6S,7S,10S,11R,18R)-18-ethyl-6,7-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25125975
(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70881736
(1R,2S,3R,5S,7S,10S,11R,18S)-7-ethyl-6,18-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25127597
13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91511647
7,18-diethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
CID 70991707
(Z)-3-[(1R,2S,3R,5R,6S,7S,10S,11R,18S)-7,18-diethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844954
(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18R)-7,18-diethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844210
(1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 46234435
(8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 102335618
(7S)-13-ethyl-7-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 70992296
(7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 70992294

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile (CID 68914388) is (7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile is CC[C@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(CC)[C@@H](CC[C@]3(C)C#N)[C@H]12.
What is the InChIKey of (7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is CACAHAQIYCGHGL-MVEJSWDWSA-N. The full InChI is InChI=1S/C23H33NO/c1-4-15-12-16-13-17(25)6-7-18(16)19-8-11-23(5-2)20(21(15)19)9-10-22(23,3)14-24/h13,15,18-21H,4-12H2,1-3H3/t15-,18-,19+,20-,21+,22+,23-/m0/s1.
What are the key properties of (7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
(7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 339.52 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 68914388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).