[2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate

C77H54O45 — CID 158531577

IUPAC[2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate
SMILESCc1cc(C(=O)Oc2cc(C(=O)OC3O[C@H](COC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)[C@@H](OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)[C@H](OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)C3OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)cc(O)c2O)cc(O)c1O
InChIInChI=1S/C77H54O45/c1-23-2-24(3-34(78)54(23)92)68(103)113-52-21-33(16-47(91)63(52)101)76(111)122-77-66(121-75(110)32-15-46(90)62(100)51(20-32)117-72(107)28-10-41(85)58(96)42(86)11-28)65(120-74(109)31-14-45(89)61(99)50(19-31)116-71(106)27-8-39(83)57(95)40(84)9-27)64(119-73(108)30-13-44(88)60(98)49(18-30)115-70(105)26-6-37(81)56(94)38(82)7-26)53(118-77)22-112-67(102)29-12-43(87)59(97)48(17-29)114-69(104)25-4-35(79)55(93)36(80)5-25/h2-21,53,64-66,77-101H,22H2,1H3/t53-,64-,65+,66?,77?/m1/s1
InChIKeyMLZVAFIPSJHXAR-IKSPYVKESA-N
MW1699.23 g/mol
LogP5.44
Rot. Bonds21

About [2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate

[2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate (PubChem CID 158531577) has the molecular formula C77H54O45 and a molecular weight of 1699.23 g/mol. Its IUPAC name is [2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate
PubChem CID158531577
Molecular FormulaC77H54O45
Molecular Weight1699.23 g/mol
Exact Mass1698.19
IUPAC Name[2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate
SMILESCc1cc(C(=O)Oc2cc(C(=O)OC3O[C@H](COC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)[C@@H](OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)[C@H](OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)C3OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)cc(O)c2O)cc(O)c1O
InChIInChI=1S/C77H54O45/c1-23-2-24(3-34(78)54(23)92)68(103)113-52-21-33(16-47(91)63(52)101)76(111)122-77-66(121-75(110)32-15-46(90)62(100)51(20-32)117-72(107)28-10-41(85)58(96)42(86)11-28)65(120-74(109)31-14-45(89)61(99)50(19-31)116-71(106)27-8-39(83)57(95)40(84)9-27)64(119-73(108)30-13-44(88)60(98)49(18-30)115-70(105)26-6-37(81)56(94)38(82)7-26)53(118-77)22-112-67(102)29-12-43(87)59(97)48(17-29)114-69(104)25-4-35(79)55(93)36(80)5-25/h2-21,53,64-66,77-101H,22H2,1H3/t53-,64-,65+,66?,77?/m1/s1
InChIKeyMLZVAFIPSJHXAR-IKSPYVKESA-N
XLogP5.44
TPSA757.75 Ų
H-Bond Donors24
H-Bond Acceptors45
Rotatable Bonds21
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001699.23
LogP ≤ 55.44
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze [2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate with MolForge

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Related Compounds

[5-[5-[2,3-dihydroxy-5-[(2R,3R,4S,5R,6R)-2,4,5-tris[[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy]-6-[[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]oxan-3-yl]oxycarbonylphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate
CID 161007406
[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-4,5,6-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-3-[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxyoxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
CID 160900281
[2,3-dihydroxy-5-[(2R,3R,4S,5R,6R)-2,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-3-yl]oxycarbonylphenyl] 3,5-dihydroxy-4-methylbenzoate
CID 158622616
CID 175827657
CID 175827657
[2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate;methyl 3,5-dihydroxy-4-methylbenzoate
CID 163515145
[6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate
CID 158829935
[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 162366981
[(6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163901118
[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 18709973
sodium 2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoate
CID 146471307
2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoic acid
CID 146471308
[6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate
CID 163031085

Frequently Asked Questions

What is the IUPAC name of [2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate?
The IUPAC name of [2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate (CID 158531577) is [2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate.
What is the SMILES notation for [2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate?
The canonical SMILES for [2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate is Cc1cc(C(=O)Oc2cc(C(=O)OC3O[C@H](COC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)[C@@H](OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)[C@H](OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)C3OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)cc(O)c2O)cc(O)c1O.
What is the InChIKey of [2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate?
The InChIKey is MLZVAFIPSJHXAR-IKSPYVKESA-N. The full InChI is InChI=1S/C77H54O45/c1-23-2-24(3-34(78)54(23)92)68(103)113-52-21-33(16-47(91)63(52)101)76(111)122-77-66(121-75(110)32-15-46(90)62(100)51(20-32)117-72(107)28-10-41(85)58(96)42(86)11-28)65(120-74(109)31-14-45(89)61(99)50(19-31)116-71(106)27-8-39(83)57(95)40(84)9-27)64(119-73(108)30-13-44(88)60(98)49(18-30)115-70(105)26-6-37(81)56(94)38(82)7-26)53(118-77)22-112-67(102)29-12-43(87)59(97)48(17-29)114-69(104)25-4-35(79)55(93)36(80)5-25/h2-21,53,64-66,77-101H,22H2,1H3/t53-,64-,65+,66?,77?/m1/s1.
What are the key properties of [2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate?
[2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate has a molecular weight of 1699.23 g/mol, XLogP of 5.44, 21 rotatable bonds, 24 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate is sourced from PubChem (CID 158531577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).