[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

C77H54O45 — CID 158622616

IUPAC[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
SMILESCc1c(O)cc(C(=O)Oc2cc(C(=O)O[C@H]3[C@@H](OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)O[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]3OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)cc(O)c2O)cc1O
InChIInChI=1S/C77H54O45/c1-23-34(78)2-24(3-35(23)79)68(103)114-52-20-32(15-47(91)62(52)100)75(110)121-66-65(120-74(109)31-14-46(90)61(99)51(19-31)116-71(106)27-8-40(84)57(95)41(85)9-27)64(119-73(108)30-13-45(89)60(98)50(18-30)115-70(105)26-6-38(82)56(94)39(83)7-26)54(22-112-67(102)29-12-44(88)59(97)49(17-29)113-69(104)25-4-36(80)55(93)37(81)5-25)118-77(66)122-76(111)33-16-48(92)63(101)53(21-33)117-72(107)28-10-42(86)58(96)43(87)11-28/h2-21,54,64-66,77-101H,22H2,1H3/t54-,64-,65+,66-,77-/m1/s1
InChIKeyHYEPJVFMNGNOFG-LWDXMTLNSA-N
MW1699.23 g/mol
LogP5.44
Rot. Bonds21

About [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

[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 (PubChem CID 158622616) has the molecular formula C77H54O45 and a molecular weight of 1699.23 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158622616
Molecular FormulaC77H54O45
Molecular Weight1699.23 g/mol
Exact Mass1698.19
IUPAC Name[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
SMILESCc1c(O)cc(C(=O)Oc2cc(C(=O)O[C@H]3[C@@H](OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)O[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]3OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)cc(O)c2O)cc1O
InChIInChI=1S/C77H54O45/c1-23-34(78)2-24(3-35(23)79)68(103)114-52-20-32(15-47(91)62(52)100)75(110)121-66-65(120-74(109)31-14-46(90)61(99)51(19-31)116-71(106)27-8-40(84)57(95)41(85)9-27)64(119-73(108)30-13-45(89)60(98)50(18-30)115-70(105)26-6-38(82)56(94)39(83)7-26)54(22-112-67(102)29-12-44(88)59(97)49(17-29)113-69(104)25-4-36(80)55(93)37(81)5-25)118-77(66)122-76(111)33-16-48(92)63(101)53(21-33)117-72(107)28-10-42(86)58(96)43(87)11-28/h2-21,54,64-66,77-101H,22H2,1H3/t54-,64-,65+,66-,77-/m1/s1
InChIKeyHYEPJVFMNGNOFG-LWDXMTLNSA-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-[(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 with MolForge

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Related Compounds

[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
[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
CID 175827657
CID 175827657
[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-[(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
[(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-[(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
[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-[(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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1c(O)cc(C(=O)Oc2cc(C(=O)O[C@H]3[C@@H](OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)O[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]3OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)cc(O)c2O)cc1O.
What is the InChIKey of [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?
The InChIKey is HYEPJVFMNGNOFG-LWDXMTLNSA-N. The full InChI is InChI=1S/C77H54O45/c1-23-34(78)2-24(3-35(23)79)68(103)114-52-20-32(15-47(91)62(52)100)75(110)121-66-65(120-74(109)31-14-46(90)61(99)51(19-31)116-71(106)27-8-40(84)57(95)41(85)9-27)64(119-73(108)30-13-45(89)60(98)50(18-30)115-70(105)26-6-38(82)56(94)39(83)7-26)54(22-112-67(102)29-12-44(88)59(97)49(17-29)113-69(104)25-4-36(80)55(93)37(81)5-25)118-77(66)122-76(111)33-16-48(92)63(101)53(21-33)117-72(107)28-10-42(86)58(96)43(87)11-28/h2-21,54,64-66,77-101H,22H2,1H3/t54-,64-,65+,66-,77-/m1/s1.
What are the key properties of [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?
[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 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-[(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 is sourced from PubChem (CID 158622616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).