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

C76H51NaO46 — CID 146471307

About 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

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 (PubChem CID 146471307) has the molecular formula C76H51NaO46 and a molecular weight of 1723.19 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146471307
• Molecular Formula: C76H51NaO46
• Molecular Weight: 1723.19 g/mol
• Exact Mass: 1722.15
• IUPAC Name: 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
• SMILES: O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(-c2c(C(=O)[O-])cc(O)c(O)c2O)c1.[Na+]
• InChI: InChI=1S/C76H52O46.Na/c77-32-2-21(1-30(52(32)91)51-31(66(102)103)19-45(90)61(100)62(51)101)67(104)113-20-50-63(119-72(109)26-11-41(86)57(96)46(15-26)114-68(105)22-3-33(78)53(92)34(79)4-22)64(120-73(110)27-12-42(87)58(97)47(16-27)115-69(106)23-5-35(80)54(93)36(81)6-23)65(121-74(111)28-13-43(88)59(98)48(17-28)116-70(107)24-7-37(82)55(94)38(83)8-24)76(118-50)122-75(112)29-14-44(89)60(99)49(18-29)117-71(108)25-9-39(84)56(95)40(85)10-25;/h1-19,50,63-65,76-101H,20H2,(H,102,103);/q;+1/p-1/t50-,63-,64+,65-,76-;/m1./s1
• InChIKey: KXZUKMRJKVTGOJ-PEYQDURXSA-M
• XLogP: 0.65
• TPSA: 791.81 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 46
• Rotatable Bonds: 21
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1723.19
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	46

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(-c2c(C(=O)[O-])cc(O)c(O)c2O)c1.[Na+].

What is the InChIKey of 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?

The InChIKey is KXZUKMRJKVTGOJ-PEYQDURXSA-M. The full InChI is InChI=1S/C76H52O46.Na/c77-32-2-21(1-30(52(32)91)51-31(66(102)103)19-45(90)61(100)62(51)101)67(104)113-20-50-63(119-72(109)26-11-41(86)57(96)46(15-26)114-68(105)22-3-33(78)53(92)34(79)4-22)64(120-73(110)27-12-42(87)58(97)47(16-27)115-69(106)23-5-35(80)54(93)36(81)6-23)65(121-74(111)28-13-43(88)59(98)48(17-28)116-70(107)24-7-37(82)55(94)38(83)8-24)76(118-50)122-75(112)29-14-44(89)60(99)49(18-29)117-71(108)25-9-39(84)56(95)40(85)10-25;/h1-19,50,63-65,76-101H,20H2,(H,102,103);/q;+1/p-1/t50-,63-,64+,65-,76-;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 1723.19 g/mol, XLogP of 0.65, 21 rotatable bonds, 25 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 146471307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).