[(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate

C55H40O34 — CID 87908870

IUPAC[(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate
SMILESO=C[C@H](OC(=O)c1cc(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C55H40O34/c56-15-38(85-52(79)23-13-36(69)46(87-53(80)20-7-30(63)43(73)31(64)8-20)37(14-23)84-50(77)18-3-26(59)41(71)27(60)4-18)47(88-54(81)21-9-32(65)44(74)33(66)10-21)48(89-55(82)22-11-34(67)45(75)35(68)12-22)39(86-51(78)19-5-28(61)42(72)29(62)6-19)16-83-49(76)17-1-24(57)40(70)25(58)2-17/h1-15,38-39,47-48,57-75H,16H2/t38-,39+,47+,48+/m0/s1
InChIKeyYAGMXHZXKFCNDH-QWTUJFGCSA-N
MW1244.89 g/mol
LogP2.79
Rot. Bonds19

About [(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate

[(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate (PubChem CID 87908870) has the molecular formula C55H40O34 and a molecular weight of 1244.89 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate
PubChem CID87908870
Molecular FormulaC55H40O34
Molecular Weight1244.89 g/mol
Exact Mass1244.14
IUPAC Name[(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate
SMILESO=C[C@H](OC(=O)c1cc(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C55H40O34/c56-15-38(85-52(79)23-13-36(69)46(87-53(80)20-7-30(63)43(73)31(64)8-20)37(14-23)84-50(77)18-3-26(59)41(71)27(60)4-18)47(88-54(81)21-9-32(65)44(74)33(66)10-21)48(89-55(82)22-11-34(67)45(75)35(68)12-22)39(86-51(78)19-5-28(61)42(72)29(62)6-19)16-83-49(76)17-1-24(57)40(70)25(58)2-17/h1-15,38-39,47-48,57-75H,16H2/t38-,39+,47+,48+/m0/s1
InChIKeyYAGMXHZXKFCNDH-QWTUJFGCSA-N
XLogP2.79
TPSA585.54 Ų
H-Bond Donors19
H-Bond Acceptors34
Rotatable Bonds19
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.89
LogP ≤ 52.79
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate with MolForge

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Related Compounds

[(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate
CID 91468933
[2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
CID 102031137
[(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate
CID 57145427
[(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 3,4,5-trihydroxybenzoate
CID 101371854
[(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate
CID 56590393
2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate
CID 58785846
(5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane
CID 167592222
2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate
CID 156726688
[(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate
CID 118337747
[(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate
CID 131883942
[5-[5-[3-[3-[3-[3-[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
CID 159531570
[2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate
CID 71434778

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate (CID 87908870) is [(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate is O=C[C@H](OC(=O)c1cc(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate?
The InChIKey is YAGMXHZXKFCNDH-QWTUJFGCSA-N. The full InChI is InChI=1S/C55H40O34/c56-15-38(85-52(79)23-13-36(69)46(87-53(80)20-7-30(63)43(73)31(64)8-20)37(14-23)84-50(77)18-3-26(59)41(71)27(60)4-18)47(88-54(81)21-9-32(65)44(74)33(66)10-21)48(89-55(82)22-11-34(67)45(75)35(68)12-22)39(86-51(78)19-5-28(61)42(72)29(62)6-19)16-83-49(76)17-1-24(57)40(70)25(58)2-17/h1-15,38-39,47-48,57-75H,16H2/t38-,39+,47+,48+/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate?
[(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate has a molecular weight of 1244.89 g/mol, XLogP of 2.79, 19 rotatable bonds, 19 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 87908870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).