3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-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

C39H65O23- — CID 20659068

About 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-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-ethyl-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 20659068) has the molecular formula C39H65O23- and a molecular weight of 901.93 g/mol. Its IUPAC name is 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-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-ethyl-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: 20659068
• Molecular Formula: C39H65O23-
• Molecular Weight: 901.93 g/mol
• Exact Mass: 901.39
• IUPAC Name: 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-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: CCC1OC(C)C(COCC2OC(CO)C(COCC3OC(C(=O)[O-])C(COCC4OC(COC(C)=O)C(O)C(CC)C4OC(=O)C(O)CO)C(O)C3O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C39H66O23/c1-5-18-29(44)27(15-57-17(4)42)60-28(36(18)62-39(53)22(43)7-40)14-56-11-21-32(47)35(50)26(61-37(21)38(51)52)13-55-10-20-24(8-41)59-25(34(49)31(20)46)12-54-9-19-16(3)58-23(6-2)33(48)30(19)45/h16,18-37,40-41,43-50H,5-15H2,1-4H3,(H,51,52)/p-1
• InChIKey: MGGYXDPQWLHHDK-UHFFFAOYSA-M
• XLogP: -6.49
• TPSA: 359.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.93
LogP ≤ 5	-6.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-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-ethyl-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 20659068) is 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-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-ethyl-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-ethyl-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 CCC1OC(C)C(COCC2OC(CO)C(COCC3OC(C(=O)[O-])C(COCC4OC(COC(C)=O)C(O)C(CC)C4OC(=O)C(O)CO)C(O)C3O)C(O)C2O)C(O)C1O.

What is the InChIKey of 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-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 MGGYXDPQWLHHDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H66O23/c1-5-18-29(44)27(15-57-17(4)42)60-28(36(18)62-39(53)22(43)7-40)14-56-11-21-32(47)35(50)26(61-37(21)38(51)52)13-55-10-20-24(8-41)59-25(34(49)31(20)46)12-54-9-19-16(3)58-23(6-2)33(48)30(19)45/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-ethyl-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-ethyl-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 901.93 g/mol, XLogP of -6.49, 21 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-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 20659068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).