[(2S,3S,5S)-5-hydroxy-2-[(3S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-methyloxan-4-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate

C36H62O23 — CID 90360104

About [(2S,3S,5S)-5-hydroxy-2-[(3S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-methyloxan-4-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate

[(2S,3S,5S)-5-hydroxy-2-[(3S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-methyloxan-4-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate (PubChem CID 90360104) has the molecular formula C36H62O23 and a molecular weight of 862.87 g/mol. Its IUPAC name is [(2S,3S,5S)-5-hydroxy-2-[(3S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-methyloxan-4-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,5S)-5-hydroxy-2-[(3S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-methyloxan-4-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
• PubChem CID: 90360104
• Molecular Formula: C36H62O23
• Molecular Weight: 862.87 g/mol
• Exact Mass: 862.37
• IUPAC Name: [(2S,3S,5S)-5-hydroxy-2-[(3S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-methyloxan-4-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
• SMILES: CCCO[C@@H]1OC(C)[C@H](O)C(O[C@H]2O[C@@H](CO)[C@@H](O)C(O)C2O)[C@@H]1O[C@@H]1OC(CO)[C@@H](O)C(O[C@@H]2OC(C)[C@H](O)C(O[C@@H]3OC(C)[C@H](O)C(O)[C@@H]3O)[C@@H]2OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C36H62O23/c1-7-8-49-35-30(28(19(41)13(4)51-35)58-34-26(48)24(46)21(43)16(9-37)55-34)59-32-11(2)27(22(44)17(10-38)54-32)56-36-31(53-15(6)39)29(20(42)14(5)52-36)57-33-25(47)23(45)18(40)12(3)50-33/h11-14,16-38,40-48H,7-10H2,1-6H3/t11-,12?,13?,14?,16-,17?,18-,19-,20-,21+,22+,23?,24?,25-,26?,27?,28?,29?,30-,31-,32-,33-,34+,35+,36-/m0/s1
• InChIKey: UYXOWUAXYHFLLV-KBGGXQHGSA-N
• XLogP: -5.56
• TPSA: 341.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.87
LogP ≤ 5	-5.56
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-5-hydroxy-2-[(3S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-methyloxan-4-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate?

The IUPAC name of [(2S,3S,5S)-5-hydroxy-2-[(3S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-methyloxan-4-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate (CID 90360104) is [(2S,3S,5S)-5-hydroxy-2-[(3S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-methyloxan-4-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,5S)-5-hydroxy-2-[(3S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-methyloxan-4-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate?

The canonical SMILES for [(2S,3S,5S)-5-hydroxy-2-[(3S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-methyloxan-4-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate is CCCO[C@@H]1OC(C)[C@H](O)C(O[C@H]2O[C@@H](CO)[C@@H](O)C(O)C2O)[C@@H]1O[C@@H]1OC(CO)[C@@H](O)C(O[C@@H]2OC(C)[C@H](O)C(O[C@@H]3OC(C)[C@H](O)C(O)[C@@H]3O)[C@@H]2OC(C)=O)[C@@H]1C.

What is the InChIKey of [(2S,3S,5S)-5-hydroxy-2-[(3S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-methyloxan-4-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate?

The InChIKey is UYXOWUAXYHFLLV-KBGGXQHGSA-N. The full InChI is InChI=1S/C36H62O23/c1-7-8-49-35-30(28(19(41)13(4)51-35)58-34-26(48)24(46)21(43)16(9-37)55-34)59-32-11(2)27(22(44)17(10-38)54-32)56-36-31(53-15(6)39)29(20(42)14(5)52-36)57-33-25(47)23(45)18(40)12(3)50-33/h11-14,16-38,40-48H,7-10H2,1-6H3/t11-,12?,13?,14?,16-,17?,18-,19-,20-,21+,22+,23?,24?,25-,26?,27?,28?,29?,30-,31-,32-,33-,34+,35+,36-/m0/s1.

What are the key properties of [(2S,3S,5S)-5-hydroxy-2-[(3S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-methyloxan-4-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate?

[(2S,3S,5S)-5-hydroxy-2-[(3S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-methyloxan-4-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate has a molecular weight of 862.87 g/mol, XLogP of -5.56, 14 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S)-5-hydroxy-2-[(3S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-methyloxan-4-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 90360104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).