13-ethenyl-7-methyl-2-oxahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione

C29H32O4 — CID 59771368

IUPAC13-ethenyl-7-methyl-2-oxahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione
SMILESC=CC1C=CC2C3CC(C)CCC3C3Oc4ccc(cc4)CC4C(=O)CC(=O)C4C(=O)C1C23
InChIInChI=1S/C29H32O4/c1-3-17-7-11-19-21-12-15(2)4-10-20(21)29-27(19)25(17)28(32)26-22(23(30)14-24(26)31)13-16-5-8-18(33-29)9-6-16/h3,5-9,11,15,17,19-22,25-27,29H,1,4,10,12-14H2,2H3
InChIKeyBRJROSIJSRFOMT-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.62
Rot. Bonds1

About 13-ethenyl-7-methyl-2-oxahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione

13-ethenyl-7-methyl-2-oxahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione (PubChem CID 59771368) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is 13-ethenyl-7-methyl-2-oxahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione.

Molecular Properties

Compound Name13-ethenyl-7-methyl-2-oxahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione
PubChem CID59771368
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Name13-ethenyl-7-methyl-2-oxahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione
SMILESC=CC1C=CC2C3CC(C)CCC3C3Oc4ccc(cc4)CC4C(=O)CC(=O)C4C(=O)C1C23
InChIInChI=1S/C29H32O4/c1-3-17-7-11-19-21-12-15(2)4-10-20(21)29-27(19)25(17)28(32)26-22(23(30)14-24(26)31)13-16-5-8-18(33-29)9-6-16/h3,5-9,11,15,17,19-22,25-27,29H,1,4,10,12-14H2,2H3
InChIKeyBRJROSIJSRFOMT-UHFFFAOYSA-N
XLogP4.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-ethenyl-7-methyl-2-oxahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-ethenyl-7-methyl-2-oxahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione?
The IUPAC name of 13-ethenyl-7-methyl-2-oxahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione (CID 59771368) is 13-ethenyl-7-methyl-2-oxahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione.
What is the SMILES notation for 13-ethenyl-7-methyl-2-oxahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione?
The canonical SMILES for 13-ethenyl-7-methyl-2-oxahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione is C=CC1C=CC2C3CC(C)CCC3C3Oc4ccc(cc4)CC4C(=O)CC(=O)C4C(=O)C1C23.
What is the InChIKey of 13-ethenyl-7-methyl-2-oxahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione?
The InChIKey is BRJROSIJSRFOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4/c1-3-17-7-11-19-21-12-15(2)4-10-20(21)29-27(19)25(17)28(32)26-22(23(30)14-24(26)31)13-16-5-8-18(33-29)9-6-16/h3,5-9,11,15,17,19-22,25-27,29H,1,4,10,12-14H2,2H3.
What are the key properties of 13-ethenyl-7-methyl-2-oxahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione?
13-ethenyl-7-methyl-2-oxahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione has a molecular weight of 444.57 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethenyl-7-methyl-2-oxahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione is sourced from PubChem (CID 59771368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).