[(2R,3S,4S,5S,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,11S,12S,13S,15S)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate

C82H60O52 — CID 162994614

About [(2R,3S,4S,5S,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,11S,12S,13S,15S)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate

[(2R,3S,4S,5S,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,11S,12S,13S,15S)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate (PubChem CID 162994614) has the molecular formula C82H60O52 and a molecular weight of 1877.33 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,11S,12S,13S,15S)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,11S,12S,13S,15S)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate
• PubChem CID: 162994614
• Molecular Formula: C82H60O52
• Molecular Weight: 1877.33 g/mol
• Exact Mass: 1876.21
• IUPAC Name: [(2R,3S,4S,5S,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,11S,12S,13S,15S)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate
• SMILES: O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)O[C@@H]1[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)O[C@H]1COC2=O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C82H60O52/c83-30-1-20(2-31(84)51(30)99)71(112)122-18-47-66(68(130-73(114)22-5-34(87)53(101)35(88)6-22)70(132-75(116)24-9-38(91)55(103)39(92)10-24)81(125-47)133-76(117)25-11-40(93)56(104)41(94)12-25)128-80(121)29-16-45(98)59(107)63(111)64(29)124-46-17-28-50(62(110)60(46)108)49-27(15-44(97)58(106)61(49)109)79(120)127-65-48(19-123-78(28)119)126-82(134-77(118)26-13-42(95)57(105)43(96)14-26)69(131-74(115)23-7-36(89)54(102)37(90)8-23)67(65)129-72(113)21-3-32(85)52(100)33(86)4-21/h1-17,47-48,65-70,81-111H,18-19H2/t47-,48+,65+,66+,67+,68+,69+,70+,81-,82+/m1/s1
• InChIKey: JINKDBDMNDOXQD-NTCFLAQWSA-N
• XLogP: 3.75
• TPSA: 877.36 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 52
• Rotatable Bonds: 19
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1877.33
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	52

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,11S,12S,13S,15S)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate?

The IUPAC name of [(2R,3S,4S,5S,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,11S,12S,13S,15S)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate (CID 162994614) is [(2R,3S,4S,5S,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,11S,12S,13S,15S)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate.

What is the SMILES notation for [(2R,3S,4S,5S,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,11S,12S,13S,15S)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate?

The canonical SMILES for [(2R,3S,4S,5S,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,11S,12S,13S,15S)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate is O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)O[C@@H]1[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)O[C@H]1COC2=O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2R,3S,4S,5S,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,11S,12S,13S,15S)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate?

The InChIKey is JINKDBDMNDOXQD-NTCFLAQWSA-N. The full InChI is InChI=1S/C82H60O52/c83-30-1-20(2-31(84)51(30)99)71(112)122-18-47-66(68(130-73(114)22-5-34(87)53(101)35(88)6-22)70(132-75(116)24-9-38(91)55(103)39(92)10-24)81(125-47)133-76(117)25-11-40(93)56(104)41(94)12-25)128-80(121)29-16-45(98)59(107)63(111)64(29)124-46-17-28-50(62(110)60(46)108)49-27(15-44(97)58(106)61(49)109)79(120)127-65-48(19-123-78(28)119)126-82(134-77(118)26-13-42(95)57(105)43(96)14-26)69(131-74(115)23-7-36(89)54(102)37(90)8-23)67(65)129-72(113)21-3-32(85)52(100)33(86)4-21/h1-17,47-48,65-70,81-111H,18-19H2/t47-,48+,65+,66+,67+,68+,69+,70+,81-,82+/m1/s1.

What are the key properties of [(2R,3S,4S,5S,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,11S,12S,13S,15S)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate?

[(2R,3S,4S,5S,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,11S,12S,13S,15S)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate has a molecular weight of 1877.33 g/mol, XLogP of 3.75, 19 rotatable bonds, 29 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,11S,12S,13S,15S)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate is sourced from PubChem (CID 162994614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).