1,9,11,14-tetrahydroxy-3-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid

C33H24N2O11 — CID 135474827

About 1,9,11,14-tetrahydroxy-3-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid

1,9,11,14-tetrahydroxy-3-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (PubChem CID 135474827) has the molecular formula C33H24N2O11 and a molecular weight of 624.56 g/mol. Its IUPAC name is 1,9,11,14-tetrahydroxy-3-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid.

Molecular Properties

• Compound Name: 1,9,11,14-tetrahydroxy-3-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
• PubChem CID: 135474827
• Molecular Formula: C33H24N2O11
• Molecular Weight: 624.56 g/mol
• Exact Mass: 624.14
• IUPAC Name: 1,9,11,14-tetrahydroxy-3-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
• SMILES: COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=O)c3ccccc3O)c(C(=O)O)c1O)CC2
• InChI: InChI=1S/C33H24N2O11/c1-12-19(37)10-17-23(26(12)38)30(42)25-24(27(17)39)29(41)22-16(31(25)46-2)8-7-13-9-14(21(33(44)45)28(40)20(13)22)11-34-35-32(43)15-5-3-4-6-18(15)36/h3-6,9-11,36-38,40-41H,7-8H2,1-2H3,(H,35,43)(H,44,45)/b34-11+
• InChIKey: VXPFDACYGOZPBS-WHQPAHRZSA-N
• XLogP: 3.53
• TPSA: 223.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.56
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,9,11,14-tetrahydroxy-3-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?

The IUPAC name of 1,9,11,14-tetrahydroxy-3-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (CID 135474827) is 1,9,11,14-tetrahydroxy-3-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid.

What is the SMILES notation for 1,9,11,14-tetrahydroxy-3-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?

The canonical SMILES for 1,9,11,14-tetrahydroxy-3-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid is COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=O)c3ccccc3O)c(C(=O)O)c1O)CC2.

What is the InChIKey of 1,9,11,14-tetrahydroxy-3-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?

The InChIKey is VXPFDACYGOZPBS-WHQPAHRZSA-N. The full InChI is InChI=1S/C33H24N2O11/c1-12-19(37)10-17-23(26(12)38)30(42)25-24(27(17)39)29(41)22-16(31(25)46-2)8-7-13-9-14(21(33(44)45)28(40)20(13)22)11-34-35-32(43)15-5-3-4-6-18(15)36/h3-6,9-11,36-38,40-41H,7-8H2,1-2H3,(H,35,43)(H,44,45)/b34-11+.

What are the key properties of 1,9,11,14-tetrahydroxy-3-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?

1,9,11,14-tetrahydroxy-3-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid has a molecular weight of 624.56 g/mol, XLogP of 3.53, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,9,11,14-tetrahydroxy-3-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-7-methoxy-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid is sourced from PubChem (CID 135474827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).