4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid

C59H61N2O24P3 — CID 122413982

IUPAC4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1cc(C(=O)NCCCCC(COP(=O)(O)O)COP(=O)(O)OCCOP(=O)(O)OCC(CO)CCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)ccc1C(=O)O
InChIInChI=1S/C59H61N2O24P3/c1-34-8-14-44-50(24-34)84-51-27-39(63)11-17-45(51)54(44)48-25-37(9-15-42(48)58(68)69)57(67)61-21-5-3-7-36(32-81-86(72,73)74)33-83-88(77,78)80-23-22-79-87(75,76)82-31-35(30-62)6-2-4-20-60-56(66)38-10-16-43(59(70)71)49(26-38)55-46-18-12-40(64)28-52(46)85-53-29-41(65)13-19-47(53)55/h8-19,24-29,35-36,62-64H,1-7,20-23,30-33H2,(H,60,66)(H,61,67)(H,68,69)(H,70,71)(H,75,76)(H,77,78)(H2,72,73,74)
InChIKeyCDZFKRCQGPLTMH-UHFFFAOYSA-N
MW1275.05 g/mol
LogP7.24
Rot. Bonds31

About 4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid

4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid (PubChem CID 122413982) has the molecular formula C59H61N2O24P3 and a molecular weight of 1275.05 g/mol. Its IUPAC name is 4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid
PubChem CID122413982
Molecular FormulaC59H61N2O24P3
Molecular Weight1275.05 g/mol
Exact Mass1274.28
IUPAC Name4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1cc(C(=O)NCCCCC(COP(=O)(O)O)COP(=O)(O)OCCOP(=O)(O)OCC(CO)CCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)ccc1C(=O)O
InChIInChI=1S/C59H61N2O24P3/c1-34-8-14-44-50(24-34)84-51-27-39(63)11-17-45(51)54(44)48-25-37(9-15-42(48)58(68)69)57(67)61-21-5-3-7-36(32-81-86(72,73)74)33-83-88(77,78)80-23-22-79-87(75,76)82-31-35(30-62)6-2-4-20-60-56(66)38-10-16-43(59(70)71)49(26-38)55-46-18-12-40(64)28-52(46)85-53-29-41(65)13-19-47(53)55/h8-19,24-29,35-36,62-64H,1-7,20-23,30-33H2,(H,60,66)(H,61,67)(H,68,69)(H,70,71)(H,75,76)(H,77,78)(H2,72,73,74)
InChIKeyCDZFKRCQGPLTMH-UHFFFAOYSA-N
XLogP7.24
TPSA411.21 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001275.05
LogP ≤ 57.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid with MolForge

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Related Compounds

[2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate
CID 171441634
5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid
CID 20755942
4-[[5-carboxy-5-[(7-hydroxy-2-oxochromene-3-carbonyl)amino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102014807
4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 154976091
4-[6-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyhexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59094939
5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58362055
5-[2-[3-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 153290907
5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 21135138
5-[2-[2-[3-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 153290906
4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
[2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate
CID 171441633
4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane
CID 142932763

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid?
The IUPAC name of 4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid (CID 122413982) is 4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid is C=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1cc(C(=O)NCCCCC(COP(=O)(O)O)COP(=O)(O)OCCOP(=O)(O)OCC(CO)CCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)ccc1C(=O)O.
What is the InChIKey of 4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid?
The InChIKey is CDZFKRCQGPLTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61N2O24P3/c1-34-8-14-44-50(24-34)84-51-27-39(63)11-17-45(51)54(44)48-25-37(9-15-42(48)58(68)69)57(67)61-21-5-3-7-36(32-81-86(72,73)74)33-83-88(77,78)80-23-22-79-87(75,76)82-31-35(30-62)6-2-4-20-60-56(66)38-10-16-43(59(70)71)49(26-38)55-46-18-12-40(64)28-52(46)85-53-29-41(65)13-19-47(53)55/h8-19,24-29,35-36,62-64H,1-7,20-23,30-33H2,(H,60,66)(H,61,67)(H,68,69)(H,70,71)(H,75,76)(H,77,78)(H2,72,73,74).
What are the key properties of 4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid?
4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid has a molecular weight of 1275.05 g/mol, XLogP of 7.24, 31 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid is sourced from PubChem (CID 122413982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).