6-[2-carboxy-6-[2-[2-carboxy-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C36H54O33 — CID 131752712

About 6-[2-carboxy-6-[2-[2-carboxy-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-carboxy-6-[2-[2-carboxy-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131752712) has the molecular formula C36H54O33 and a molecular weight of 1014.80 g/mol. Its IUPAC name is 6-[2-carboxy-6-[2-[2-carboxy-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-carboxy-6-[2-[2-carboxy-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 131752712
• Molecular Formula: C36H54O33
• Molecular Weight: 1014.80 g/mol
• Exact Mass: 1014.25
• IUPAC Name: 6-[2-carboxy-6-[2-[2-carboxy-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC1OC(O)C(OC2OC(C(=O)O)C(OC3OC(C)C(O)C(O)C3OC3OC(C(=O)O)C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)C3O)C(OC3OC(C(=O)O)C(O)C(O)C3O)C2O)C(O)C1O
• InChI: InChI=1S/C36H54O33/c1-3-5(37)9(41)23(31(58)59-3)66-35-17(49)19(62-33-14(46)8(40)12(44)21(64-33)28(52)53)25(26(69-35)30(56)57)68-36-24(10(42)6(38)4(2)60-36)67-34-16(48)18(15(47)22(65-34)29(54)55)61-32-13(45)7(39)11(43)20(63-32)27(50)51/h3-26,31-49,58H,1-2H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)
• InChIKey: GIFHBZRJNAUTFG-UHFFFAOYSA-N
• XLogP: -11.68
• TPSA: 533.95 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.80
LogP ≤ 5	-11.68
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 6-[2-carboxy-6-[2-[2-carboxy-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-carboxy-6-[2-[2-carboxy-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131752712) is 6-[2-carboxy-6-[2-[2-carboxy-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-carboxy-6-[2-[2-carboxy-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-carboxy-6-[2-[2-carboxy-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1OC(O)C(OC2OC(C(=O)O)C(OC3OC(C)C(O)C(O)C3OC3OC(C(=O)O)C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)C3O)C(OC3OC(C(=O)O)C(O)C(O)C3O)C2O)C(O)C1O.

What is the InChIKey of 6-[2-carboxy-6-[2-[2-carboxy-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is GIFHBZRJNAUTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O33/c1-3-5(37)9(41)23(31(58)59-3)66-35-17(49)19(62-33-14(46)8(40)12(44)21(64-33)28(52)53)25(26(69-35)30(56)57)68-36-24(10(42)6(38)4(2)60-36)67-34-16(48)18(15(47)22(65-34)29(54)55)61-32-13(45)7(39)11(43)20(63-32)27(50)51/h3-26,31-49,58H,1-2H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57).

What are the key properties of 6-[2-carboxy-6-[2-[2-carboxy-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[2-carboxy-6-[2-[2-carboxy-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1014.80 g/mol, XLogP of -11.68, 14 rotatable bonds, 18 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-carboxy-6-[2-[2-carboxy-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131752712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).