(9E)-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione

C25H39NO3 — CID 75536031

IUPAC(9E)-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
SMILESCOC1CCCC/C(C)=C/C2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C1
InChIInChI=1S/C25H39NO3/c1-15(2)11-21-23-18(5)17(4)13-19-12-16(3)9-7-8-10-20(29-6)14-22(27)25(19,23)24(28)26-21/h12-13,15,18-21,23H,7-11,14H2,1-6H3,(H,26,28)/b16-12+
InChIKeyBECNNJLLIXQSGY-FOWTUZBSSA-N
MW401.59 g/mol
LogP4.84
Rot. Bonds3

About (9E)-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione

(9E)-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione (PubChem CID 75536031) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is (9E)-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione.

Molecular Properties

Compound Name(9E)-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
PubChem CID75536031
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name(9E)-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
SMILESCOC1CCCC/C(C)=C/C2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C1
InChIInChI=1S/C25H39NO3/c1-15(2)11-21-23-18(5)17(4)13-19-12-16(3)9-7-8-10-20(29-6)14-22(27)25(19,23)24(28)26-21/h12-13,15,18-21,23H,7-11,14H2,1-6H3,(H,26,28)/b16-12+
InChIKeyBECNNJLLIXQSGY-FOWTUZBSSA-N
XLogP4.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9E)-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione?
The IUPAC name of (9E)-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione (CID 75536031) is (9E)-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione.
What is the SMILES notation for (9E)-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione?
The canonical SMILES for (9E)-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione is COC1CCCC/C(C)=C/C2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C1.
What is the InChIKey of (9E)-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione?
The InChIKey is BECNNJLLIXQSGY-FOWTUZBSSA-N. The full InChI is InChI=1S/C25H39NO3/c1-15(2)11-21-23-18(5)17(4)13-19-12-16(3)9-7-8-10-20(29-6)14-22(27)25(19,23)24(28)26-21/h12-13,15,18-21,23H,7-11,14H2,1-6H3,(H,26,28)/b16-12+.
What are the key properties of (9E)-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione?
(9E)-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione has a molecular weight of 401.59 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione is sourced from PubChem (CID 75536031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).