3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethoxy-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylate

C39H65O24- — CID 20608271

About 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethoxy-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylate

3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethoxy-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 20608271) has the molecular formula C39H65O24- and a molecular weight of 917.92 g/mol. Its IUPAC name is 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethoxy-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethoxy-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylate
• PubChem CID: 20608271
• Molecular Formula: C39H65O24-
• Molecular Weight: 917.92 g/mol
• Exact Mass: 917.39
• IUPAC Name: 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethoxy-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylate
• SMILES: CCOC1C(O)C(COC(C)=O)OC(COCC2C(C(=O)[O-])OC(COCC3C(CO)OC(COCC4C(C)OC(CC)C(O)C4O)C(O)C3O)C(O)C2O)C1OC(=O)C(O)CO
• InChI: InChI=1S/C39H66O24/c1-5-22-31(47)28(44)18(16(3)59-22)9-54-12-24-32(48)29(45)19(23(8-41)60-24)10-55-13-25-33(49)30(46)20(35(62-25)38(51)52)11-56-14-27-36(63-39(53)21(43)7-40)37(57-6-2)34(50)26(61-27)15-58-17(4)42/h16,18-37,40-41,43-50H,5-15H2,1-4H3,(H,51,52)/p-1
• InChIKey: DBKDIWXIHJTKDN-UHFFFAOYSA-M
• XLogP: -7.11
• TPSA: 368.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.92
LogP ≤ 5	-7.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethoxy-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylate?

The IUPAC name of 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethoxy-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylate (CID 20608271) is 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethoxy-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylate.

What is the SMILES notation for 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethoxy-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylate?

The canonical SMILES for 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethoxy-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylate is CCOC1C(O)C(COC(C)=O)OC(COCC2C(C(=O)[O-])OC(COCC3C(CO)OC(COCC4C(C)OC(CC)C(O)C4O)C(O)C3O)C(O)C2O)C1OC(=O)C(O)CO.

What is the InChIKey of 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethoxy-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylate?

The InChIKey is DBKDIWXIHJTKDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H66O24/c1-5-22-31(47)28(44)18(16(3)59-22)9-54-12-24-32(48)29(45)19(23(8-41)60-24)10-55-13-25-33(49)30(46)20(35(62-25)38(51)52)11-56-14-27-36(63-39(53)21(43)7-40)37(57-6-2)34(50)26(61-27)15-58-17(4)42/h16,18-37,40-41,43-50H,5-15H2,1-4H3,(H,51,52)/p-1.

What are the key properties of 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethoxy-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylate?

3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethoxy-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 917.92 g/mol, XLogP of -7.11, 22 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethoxy-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 20608271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).