7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile

C21H25NO — CID 74389041

IUPAC7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile
SMILESCCC12CCC3C4CCC(=O)C=C4C=CC3C1C1CC1C2C#N
InChIInChI=1S/C21H25NO/c1-2-21-8-7-15-14-6-4-13(23)9-12(14)3-5-16(15)20(21)18-10-17(18)19(21)11-22/h3,5,9,14-20H,2,4,6-8,10H2,1H3
InChIKeyHBGUPWPJIVQEEQ-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.29
Rot. Bonds1

About 7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile

7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile (PubChem CID 74389041) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile.

Molecular Properties

Compound Name7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile
PubChem CID74389041
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile
SMILESCCC12CCC3C4CCC(=O)C=C4C=CC3C1C1CC1C2C#N
InChIInChI=1S/C21H25NO/c1-2-21-8-7-15-14-6-4-13(23)9-12(14)3-5-16(15)20(21)18-10-17(18)19(21)11-22/h3,5,9,14-20H,2,4,6-8,10H2,1H3
InChIKeyHBGUPWPJIVQEEQ-UHFFFAOYSA-N
XLogP4.29
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile with MolForge

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Related Compounds

(6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one
CID 143827800
(5S)-7'-ethyl-2-methylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one
CID 143827768
7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one
CID 70915997
17-ethyl-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 177036163
(13S)-13-ethylspiro[1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 143827580
(8S,9S,10S,13S,14R,17S)-17-hydroxy-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124935692
2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
CID 175632081
(1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile
CID 46234122
(5S,6S,7S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile
CID 25126931
[(8R,9R,10R,13S,14R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124519404
[(8R,9S,14S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 143974673
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

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile?
The IUPAC name of 7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile (CID 74389041) is 7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile.
What is the SMILES notation for 7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile?
The canonical SMILES for 7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile is CCC12CCC3C4CCC(=O)C=C4C=CC3C1C1CC1C2C#N.
What is the InChIKey of 7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile?
The InChIKey is HBGUPWPJIVQEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-2-21-8-7-15-14-6-4-13(23)9-12(14)3-5-16(15)20(21)18-10-17(18)19(21)11-22/h3,5,9,14-20H,2,4,6-8,10H2,1H3.
What are the key properties of 7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile?
7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile has a molecular weight of 307.44 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile is sourced from PubChem (CID 74389041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).