[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

C147H94O85 — CID 161007406

About [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

[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 (PubChem CID 161007406) has the molecular formula C147H94O85 and a molecular weight of 3220.28 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 161007406
• Molecular Formula: C147H94O85
• Molecular Weight: 3220.28 g/mol
• Exact Mass: 3218.30
• IUPAC Name: [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
• SMILES: Cc1cc(C(=O)Oc2cc(C(=O)Oc3cc(C(=O)Oc4cc(C(=O)O[C@H]5[C@@H](OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(OC(=O)c8cc(O)c(O)c(OC(=O)c9cc(O)c(O)c(O)c9)c8)c7)c6)O[C@H](COC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(OC(=O)c8cc(O)c(O)c(OC(=O)c9cc(O)c(O)c(O)c9)c8)c7)c6)[C@@H](OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(OC(=O)c8cc(O)c(O)c(OC(=O)c9cc(O)c(O)c(O)c9)c8)c7)c6)[C@@H]5OC(=O)c5cc(O)c(O)c(OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(OC(=O)c8cc(O)c(O)c(O)c8)c7)c6)c5)cc(O)c4O)cc(O)c3O)cc(O)c2O)cc(O)c1O
• InChI: InChI=1S/C147H94O85/c1-43-2-44(3-64(148)104(43)172)128(193)213-89-28-50(13-74(158)110(89)178)134(199)219-95-36-58(21-82(166)116(95)184)141(206)226-101-40-62(25-86(170)122(101)190)145(210)231-126-125(230-144(209)61-24-85(169)121(189)100(39-61)225-140(205)57-20-81(165)118(186)97(35-57)222-137(202)53-16-77(161)113(181)92(31-53)216-131(196)47-8-69(153)107(175)70(154)9-47)124(229-143(208)60-23-84(168)120(188)99(38-60)224-139(204)56-19-80(164)117(185)96(34-56)221-136(201)52-15-76(160)112(180)91(30-52)215-130(195)46-6-67(151)106(174)68(152)7-46)103(42-212-127(192)49-12-73(157)109(177)88(27-49)218-133(198)55-18-79(163)115(183)94(33-55)220-135(200)51-14-75(159)111(179)90(29-51)214-129(194)45-4-65(149)105(173)66(150)5-45)228-147(126)232-146(211)63-26-87(171)123(191)102(41-63)227-142(207)59-22-83(167)119(187)98(37-59)223-138(203)54-17-78(162)114(182)93(32-54)217-132(197)48-10-71(155)108(176)72(156)11-48/h2-41,103,124-126,147-191H,42H2,1H3/t103-,124-,125+,126-,147-/m1/s1
• InChIKey: TWRMGVCRDYIWGM-HNTRJIPXSA-N
• XLogP: 11.74
• TPSA: 1425.35 Ų
• H-Bond Donors: 44
• H-Bond Acceptors: 85
• Rotatable Bonds: 41
• Heavy Atoms: 232
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3220.28
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	44
H-Bond Acceptors ≤ 10	85

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'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is Cc1cc(C(=O)Oc2cc(C(=O)Oc3cc(C(=O)Oc4cc(C(=O)O[C@H]5[C@@H](OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(OC(=O)c8cc(O)c(O)c(OC(=O)c9cc(O)c(O)c(O)c9)c8)c7)c6)O[C@H](COC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(OC(=O)c8cc(O)c(O)c(OC(=O)c9cc(O)c(O)c(O)c9)c8)c7)c6)[C@@H](OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(OC(=O)c8cc(O)c(O)c(OC(=O)c9cc(O)c(O)c(O)c9)c8)c7)c6)[C@@H]5OC(=O)c5cc(O)c(O)c(OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(OC(=O)c8cc(O)c(O)c(O)c8)c7)c6)c5)cc(O)c4O)cc(O)c3O)cc(O)c2O)cc(O)c1O.

What is the InChIKey of [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?

The InChIKey is TWRMGVCRDYIWGM-HNTRJIPXSA-N. The full InChI is InChI=1S/C147H94O85/c1-43-2-44(3-64(148)104(43)172)128(193)213-89-28-50(13-74(158)110(89)178)134(199)219-95-36-58(21-82(166)116(95)184)141(206)226-101-40-62(25-86(170)122(101)190)145(210)231-126-125(230-144(209)61-24-85(169)121(189)100(39-61)225-140(205)57-20-81(165)118(186)97(35-57)222-137(202)53-16-77(161)113(181)92(31-53)216-131(196)47-8-69(153)107(175)70(154)9-47)124(229-143(208)60-23-84(168)120(188)99(38-60)224-139(204)56-19-80(164)117(185)96(34-56)221-136(201)52-15-76(160)112(180)91(30-52)215-130(195)46-6-67(151)106(174)68(152)7-46)103(42-212-127(192)49-12-73(157)109(177)88(27-49)218-133(198)55-18-79(163)115(183)94(33-55)220-135(200)51-14-75(159)111(179)90(29-51)214-129(194)45-4-65(149)105(173)66(150)5-45)228-147(126)232-146(211)63-26-87(171)123(191)102(41-63)227-142(207)59-22-83(167)119(187)98(37-59)223-138(203)54-17-78(162)114(182)93(32-54)217-132(197)48-10-71(155)108(176)72(156)11-48/h2-41,103,124-126,147-191H,42H2,1H3/t103-,124-,125+,126-,147-/m1/s1.

What are the key properties of [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?

[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 has a molecular weight of 3220.28 g/mol, XLogP of 11.74, 41 rotatable bonds, 44 hydrogen bond donors, and 85 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 161007406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).