16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile

C27H33NO — CID 90753310

IUPAC16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile
SMILESC=CCC1(C#N)C2(C)CCC3C(C4CC4C4=CC(=O)CCC43C)C2C2CC21C=C
InChIInChI=1S/C27H33NO/c1-5-9-27(15-28)25(4)11-8-19-22(23(25)21-14-26(21,27)6-2)18-13-17(18)20-12-16(29)7-10-24(19,20)3/h5-6,12,17-19,21-23H,1-2,7-11,13-14H2,3-4H3
InChIKeyAYVDDONPNSSTGH-UHFFFAOYSA-N
MW387.57 g/mol
LogP5.87
Rot. Bonds3

About 16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile

16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile (PubChem CID 90753310) has the molecular formula C27H33NO and a molecular weight of 387.57 g/mol. Its IUPAC name is 16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile.

Molecular Properties

Compound Name16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile
PubChem CID90753310
Molecular FormulaC27H33NO
Molecular Weight387.57 g/mol
Exact Mass387.26
IUPAC Name16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile
SMILESC=CCC1(C#N)C2(C)CCC3C(C4CC4C4=CC(=O)CCC43C)C2C2CC21C=C
InChIInChI=1S/C27H33NO/c1-5-9-27(15-28)25(4)11-8-19-22(23(25)21-14-26(21,27)6-2)18-13-17(18)20-12-16(29)7-10-24(19,20)3/h5-6,12,17-19,21-23H,1-2,7-11,13-14H2,3-4H3
InChIKeyAYVDDONPNSSTGH-UHFFFAOYSA-N
XLogP5.87
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,4S,10R,11S,14S,18S)-10,14-dimethyl-16-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
CID 67742464
(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-15-hydroxy-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one
CID 169442139
(1R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 59779299
(1R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 143842889
(10R,14S,15S,16S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 143801851
(10R,14S,15R)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 102552705
(4'R,5R,10'R,14'S)-10',14'-dimethylspiro[oxolane-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2,7'-dione
CID 50909327
(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 57082413
(4'R,5S,14'S,16'S,18'S)-10',14'-dimethylspiro[furan-5,15'-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene]-2,7'-dione
CID 70822293
ethyl 3-[(3R,5S,6S,8R,12R,18R,20R)-12-methyl-15-oxo-7-oxaheptacyclo[9.9.0.02,8.03,5.06,8.012,17.018,20]icos-16-en-6-yl]prop-2-enoate
CID 88936457
potassium 3-[(2R,4R,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]propanoate
CID 70480777
(5R,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione
CID 59086404

Frequently Asked Questions

What is the IUPAC name of 16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile?
The IUPAC name of 16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile (CID 90753310) is 16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile.
What is the SMILES notation for 16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile?
The canonical SMILES for 16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile is C=CCC1(C#N)C2(C)CCC3C(C4CC4C4=CC(=O)CCC43C)C2C2CC21C=C.
What is the InChIKey of 16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile?
The InChIKey is AYVDDONPNSSTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO/c1-5-9-27(15-28)25(4)11-8-19-22(23(25)21-14-26(21,27)6-2)18-13-17(18)20-12-16(29)7-10-24(19,20)3/h5-6,12,17-19,21-23H,1-2,7-11,13-14H2,3-4H3.
What are the key properties of 16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile?
16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile has a molecular weight of 387.57 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-ethenyl-10,14-dimethyl-7-oxo-15-prop-2-enylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile is sourced from PubChem (CID 90753310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).