ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one

C22H33NO — CID 168883991

IUPACethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one
SMILESCC.[H]/N=C(\C)C1CCC2C1(C)CCC1C34CCC(=O)C=C3CCC214
InChIInChI=1S/C20H27NO.C2H6/c1-12(21)15-3-4-16-18(15,2)8-7-17-19-10-6-14(22)11-13(19)5-9-20(16,17)19;1-2/h11,15-17,21H,3-10H2,1-2H3;1-2H3/b21-12+;
InChIKeyHJROPHCKLQIACP-BFVDCFMLSA-N
MW327.51 g/mol
LogP5.56
Rot. Bonds1

About ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one

ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one (PubChem CID 168883991) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one.

Molecular Properties

Compound Nameethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one
PubChem CID168883991
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Nameethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one
SMILESCC.[H]/N=C(\C)C1CCC2C1(C)CCC1C34CCC(=O)C=C3CCC214
InChIInChI=1S/C20H27NO.C2H6/c1-12(21)15-3-4-16-18(15,2)8-7-17-19-10-6-14(22)11-13(19)5-9-20(16,17)19;1-2/h11,15-17,21H,3-10H2,1-2H3;1-2H3/b21-12+;
InChIKeyHJROPHCKLQIACP-BFVDCFMLSA-N
XLogP5.56
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde
CID 168883632
17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione
CID 157026692
1-(5,15-dimethyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl)ethanimine;N-ethenylethanamine;molecular hydrogen;N-propan-2-ylpropan-1-amine
CID 168883397
6-ethyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-ene
CID 144673630
methyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate
CID 124921824
1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883605
17-ethanimidoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 168883313
(8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67122222
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495

Frequently Asked Questions

What is the IUPAC name of ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one?
The IUPAC name of ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one (CID 168883991) is ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one.
What is the SMILES notation for ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one?
The canonical SMILES for ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one is CC.[H]/N=C(\C)C1CCC2C1(C)CCC1C34CCC(=O)C=C3CCC214.
What is the InChIKey of ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one?
The InChIKey is HJROPHCKLQIACP-BFVDCFMLSA-N. The full InChI is InChI=1S/C20H27NO.C2H6/c1-12(21)15-3-4-16-18(15,2)8-7-17-19-10-6-14(22)11-13(19)5-9-20(16,17)19;1-2/h11,15-17,21H,3-10H2,1-2H3;1-2H3/b21-12+;.
What are the key properties of ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one?
ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one has a molecular weight of 327.51 g/mol, XLogP of 5.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one is sourced from PubChem (CID 168883991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).