(1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile

C24H31NO — CID 46235360

IUPAC(1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile
SMILESCC[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@@H]43)[C@@H]1[C@@H]1C[C@@H]1[C@@]2(C#N)CC
InChIInChI=1S/C24H31NO/c1-3-23-8-7-15-14-6-5-13(26)9-16(14)17-10-18(17)21(15)22(23)19-11-20(19)24(23,4-2)12-25/h9,14-15,17-22H,3-8,10-11H2,1-2H3/t14-,15-,17+,18+,19-,20+,21+,22+,23+,24+/m1/s1
InChIKeyVHYXDBIZCCILLP-ABEHBVQNSA-N
MW349.52 g/mol
LogP5.15
Rot. Bonds2

About (1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile

(1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile (PubChem CID 46235360) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is (1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile.

Molecular Properties

Compound Name(1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile
PubChem CID46235360
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name(1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile
SMILESCC[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@@H]43)[C@@H]1[C@@H]1C[C@@H]1[C@@]2(C#N)CC
InChIInChI=1S/C24H31NO/c1-3-23-8-7-15-14-6-5-13(26)9-16(14)17-10-18(17)21(15)22(23)19-11-20(19)24(23,4-2)12-25/h9,14-15,17-22H,3-8,10-11H2,1-2H3/t14-,15-,17+,18+,19-,20+,21+,22+,23+,24+/m1/s1
InChIKeyVHYXDBIZCCILLP-ABEHBVQNSA-N
XLogP5.15
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile with MolForge

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Related Compounds

(2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one
CID 89115322
(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
(1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 70625929
(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
(10R,14S,15S,16S)-14-ethyl-7-methylidenespiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,2'-oxolane]
CID 160962926
(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18S)-7-ethyl-6-hydroxy-18-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844348
(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
(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R,18'S)-18'-cyclopropyl-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 58092637
(5S,7'S,11'R)-18'-ethenyl-7'-ethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612687
(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
(3'S,5'S,7'S)-18'-ethenyl-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 143827853

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile?
The IUPAC name of (1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile (CID 46235360) is (1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile.
What is the SMILES notation for (1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile?
The canonical SMILES for (1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile is CC[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@@H]43)[C@@H]1[C@@H]1C[C@@H]1[C@@]2(C#N)CC.
What is the InChIKey of (1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile?
The InChIKey is VHYXDBIZCCILLP-ABEHBVQNSA-N. The full InChI is InChI=1S/C24H31NO/c1-3-23-8-7-15-14-6-5-13(26)9-16(14)17-10-18(17)21(15)22(23)19-11-20(19)24(23,4-2)12-25/h9,14-15,17-22H,3-8,10-11H2,1-2H3/t14-,15-,17+,18+,19-,20+,21+,22+,23+,24+/m1/s1.
What are the key properties of (1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile?
(1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile has a molecular weight of 349.52 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile is sourced from PubChem (CID 46235360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).