4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid

C51H38N4O13 — CID 89232365

IUPAC4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
SMILES[H]/N=c1/ccc2c(-c3ccc(C(=O)NCC4=CCC(C(=O)NCc5c(O)ccc6c(-c7ccc(C(=O)O)cc7C(=O)O)c7ccc(=O)cc-7oc56)O4)cc3C(=O)O)c3ccc(N(C)C)cc3oc-2c1
InChIInChI=1S/C51H38N4O13/c1-55(2)27-6-12-33-42(20-27)67-41-19-26(52)5-11-32(41)44(33)30-9-3-24(17-36(30)50(62)63)47(58)53-22-29-8-16-40(66-29)48(59)54-23-38-39(57)15-14-35-45(34-13-7-28(56)21-43(34)68-46(35)38)31-10-4-25(49(60)61)18-37(31)51(64)65/h3-15,17-21,40,52,57H,16,22-23H2,1-2H3,(H,53,58)(H,54,59)(H,60,61)(H,62,63)(H,64,65)/b52-26-
InChIKeyHDIMBZCQYNPIBS-XRBNGKSFSA-N
MW914.88 g/mol
LogP7.15
Rot. Bonds12

About 4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid

4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid (PubChem CID 89232365) has the molecular formula C51H38N4O13 and a molecular weight of 914.88 g/mol. Its IUPAC name is 4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
PubChem CID89232365
Molecular FormulaC51H38N4O13
Molecular Weight914.88 g/mol
Exact Mass914.24
IUPAC Name4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
SMILES[H]/N=c1/ccc2c(-c3ccc(C(=O)NCC4=CCC(C(=O)NCc5c(O)ccc6c(-c7ccc(C(=O)O)cc7C(=O)O)c7ccc(=O)cc-7oc56)O4)cc3C(=O)O)c3ccc(N(C)C)cc3oc-2c1
InChIInChI=1S/C51H38N4O13/c1-55(2)27-6-12-33-42(20-27)67-41-19-26(52)5-11-32(41)44(33)30-9-3-24(17-36(30)50(62)63)47(58)53-22-29-8-16-40(66-29)48(59)54-23-38-39(57)15-14-35-45(34-13-7-28(56)21-43(34)68-46(35)38)31-10-4-25(49(60)61)18-37(31)51(64)65/h3-15,17-21,40,52,57H,16,22-23H2,1-2H3,(H,53,58)(H,54,59)(H,60,61)(H,62,63)(H,64,65)/b52-26-
InChIKeyHDIMBZCQYNPIBS-XRBNGKSFSA-N
XLogP7.15
TPSA270.00 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500914.88
LogP ≤ 57.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid (CID 89232365) is 4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid is [H]/N=c1/ccc2c(-c3ccc(C(=O)NCC4=CCC(C(=O)NCc5c(O)ccc6c(-c7ccc(C(=O)O)cc7C(=O)O)c7ccc(=O)cc-7oc56)O4)cc3C(=O)O)c3ccc(N(C)C)cc3oc-2c1.
What is the InChIKey of 4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is HDIMBZCQYNPIBS-XRBNGKSFSA-N. The full InChI is InChI=1S/C51H38N4O13/c1-55(2)27-6-12-33-42(20-27)67-41-19-26(52)5-11-32(41)44(33)30-9-3-24(17-36(30)50(62)63)47(58)53-22-29-8-16-40(66-29)48(59)54-23-38-39(57)15-14-35-45(34-13-7-28(56)21-43(34)68-46(35)38)31-10-4-25(49(60)61)18-37(31)51(64)65/h3-15,17-21,40,52,57H,16,22-23H2,1-2H3,(H,53,58)(H,54,59)(H,60,61)(H,62,63)(H,64,65)/b52-26-.
What are the key properties of 4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 914.88 g/mol, XLogP of 7.15, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 89232365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).