1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one

C29H37NO5 — CID 166873373

IUPAC1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one
SMILESCC(C)=CCCC1(C)OC1CCC(C)CCN1C(=O)c2cccc(O)c2Cc2c(O)cc(O)cc21
InChIInChI=1S/C29H37NO5/c1-18(2)7-6-13-29(4)27(35-29)11-10-19(3)12-14-30-24-15-20(31)16-26(33)23(24)17-22-21(28(30)34)8-5-9-25(22)32/h5,7-9,15-16,19,27,31-33H,6,10-14,17H2,1-4H3
InChIKeyXOJBGGSMNBKPEN-UHFFFAOYSA-N
MW479.62 g/mol
LogP6.06
Rot. Bonds9

About 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one

1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one (PubChem CID 166873373) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one.

Molecular Properties

Compound Name1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one
PubChem CID166873373
Molecular FormulaC29H37NO5
Molecular Weight479.62 g/mol
Exact Mass479.27
IUPAC Name1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one
SMILESCC(C)=CCCC1(C)OC1CCC(C)CCN1C(=O)c2cccc(O)c2Cc2c(O)cc(O)cc21
InChIInChI=1S/C29H37NO5/c1-18(2)7-6-13-29(4)27(35-29)11-10-19(3)12-14-30-24-15-20(31)16-26(33)23(24)17-22-21(28(30)34)8-5-9-25(22)32/h5,7-9,15-16,19,27,31-33H,6,10-14,17H2,1-4H3
InChIKeyXOJBGGSMNBKPEN-UHFFFAOYSA-N
XLogP6.06
TPSA93.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one 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 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one?
The IUPAC name of 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one (CID 166873373) is 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one.
What is the SMILES notation for 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one?
The canonical SMILES for 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one is CC(C)=CCCC1(C)OC1CCC(C)CCN1C(=O)c2cccc(O)c2Cc2c(O)cc(O)cc21.
What is the InChIKey of 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one?
The InChIKey is XOJBGGSMNBKPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO5/c1-18(2)7-6-13-29(4)27(35-29)11-10-19(3)12-14-30-24-15-20(31)16-26(33)23(24)17-22-21(28(30)34)8-5-9-25(22)32/h5,7-9,15-16,19,27,31-33H,6,10-14,17H2,1-4H3.
What are the key properties of 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one?
1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one has a molecular weight of 479.62 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one is sourced from PubChem (CID 166873373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).