2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[(7-hydroxy-4-methyl-2-oxochromene-3-carbonyl)amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid

C43H35N5O14 — CID 144684091

About 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[(7-hydroxy-4-methyl-2-oxochromene-3-carbonyl)amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid

2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[(7-hydroxy-4-methyl-2-oxochromene-3-carbonyl)amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid (PubChem CID 144684091) has the molecular formula C43H35N5O14 and a molecular weight of 845.77 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[(7-hydroxy-4-methyl-2-oxochromene-3-carbonyl)amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[(7-hydroxy-4-methyl-2-oxochromene-3-carbonyl)amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
• PubChem CID: 144684091
• Molecular Formula: C43H35N5O14
• Molecular Weight: 845.77 g/mol
• Exact Mass: 845.22
• IUPAC Name: 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[(7-hydroxy-4-methyl-2-oxochromene-3-carbonyl)amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
• SMILES: COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=O)c4ccc(NC(=O)c5c(C)c6ccc(O)cc6oc5=O)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
• InChI: InChI=1S/C43H35N5O14/c1-20-26-13-12-25(49)18-31(26)62-43(59)33(20)41(56)46-24-10-4-21(5-11-24)38(53)44-19-32(50)45-23-8-6-22(7-9-23)39(54)47-29-16-14-27(34(51)36(29)60-2)40(55)48-30-17-15-28(42(57)58)35(52)37(30)61-3/h4-18,49,51-52H,19H2,1-3H3,(H,44,53)(H,45,50)(H,46,56)(H,47,54)(H,48,55)(H,57,58)
• InChIKey: PTBDCKRVXRXCBA-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 292.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	845.77
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[(7-hydroxy-4-methyl-2-oxochromene-3-carbonyl)amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[(7-hydroxy-4-methyl-2-oxochromene-3-carbonyl)amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid (CID 144684091) is 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[(7-hydroxy-4-methyl-2-oxochromene-3-carbonyl)amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid.

What is the SMILES notation for 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[(7-hydroxy-4-methyl-2-oxochromene-3-carbonyl)amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?

The canonical SMILES for 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[(7-hydroxy-4-methyl-2-oxochromene-3-carbonyl)amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid is COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=O)c4ccc(NC(=O)c5c(C)c6ccc(O)cc6oc5=O)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O.

What is the InChIKey of 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[(7-hydroxy-4-methyl-2-oxochromene-3-carbonyl)amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?

The InChIKey is PTBDCKRVXRXCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35N5O14/c1-20-26-13-12-25(49)18-31(26)62-43(59)33(20)41(56)46-24-10-4-21(5-11-24)38(53)44-19-32(50)45-23-8-6-22(7-9-23)39(54)47-29-16-14-27(34(51)36(29)60-2)40(55)48-30-17-15-28(42(57)58)35(52)37(30)61-3/h4-18,49,51-52H,19H2,1-3H3,(H,44,53)(H,45,50)(H,46,56)(H,47,54)(H,48,55)(H,57,58).

What are the key properties of 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[(7-hydroxy-4-methyl-2-oxochromene-3-carbonyl)amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?

2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[(7-hydroxy-4-methyl-2-oxochromene-3-carbonyl)amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid has a molecular weight of 845.77 g/mol, XLogP of 5.06, 13 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[(7-hydroxy-4-methyl-2-oxochromene-3-carbonyl)amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 144684091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).