(2S,4R,5S)-2-[[(3S,4R,6R)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;(2R,4R,5S)-2-[(3R,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C45H80O37 — CID 159761614

About (2S,4R,5S)-2-[[(3S,4R,6R)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;(2R,4R,5S)-2-[(3R,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,4R,5S)-2-[[(3S,4R,6R)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;(2R,4R,5S)-2-[(3R,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 159761614) has the molecular formula C45H80O37 and a molecular weight of 1213.10 g/mol. Its IUPAC name is (2S,4R,5S)-2-[[(3S,4R,6R)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;(2R,4R,5S)-2-[(3R,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,4R,5S)-2-[[(3S,4R,6R)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;(2R,4R,5S)-2-[(3R,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 159761614
• Molecular Formula: C45H80O37
• Molecular Weight: 1213.10 g/mol
• Exact Mass: 1212.44
• IUPAC Name: (2S,4R,5S)-2-[[(3S,4R,6R)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;(2R,4R,5S)-2-[(3R,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CO[C@H]1OC(CO)[C@@H](O[C@H]2OC(CO[C@H]3OC(CO)[C@@H](OC)[C@H](O)C3O)[C@@H](O[C@H]3OC(CO)[C@@H](OC)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O.OCC1O[C@H](O)C(O)C(O)[C@H]1O[C@H]1OC(CO)[C@H](O[C@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)[C@@H](O)C1O
• InChI: InChI=1S/C27H48O21.C18H32O16/c1-39-20-8(4-28)44-25(17(36)12(20)31)42-7-11-23(48-26-18(37)13(32)21(40-2)9(5-29)45-26)15(34)19(38)27(46-11)47-22-10(6-30)43-24(41-3)16(35)14(22)33;19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h8-38H,4-7H2,1-3H3;4-29H,1-3H2/t8?,9?,10?,11?,12-,13-,14-,15-,16?,17?,18?,19?,20-,21-,22-,23-,24+,25+,26-,27-;4?,5?,6?,7-,8-,9?,10+,11?,12?,13?,14+,15+,16+,17-,18-/m11/s1
• InChIKey: NEYQOMGYEAYQFQ-OVRRYODRSA-N
• XLogP: -15.36
• TPSA: 583.51 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 37
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.10
LogP ≤ 5	-15.36
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-[[(3S,4R,6R)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;(2R,4R,5S)-2-[(3R,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,4R,5S)-2-[[(3S,4R,6R)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;(2R,4R,5S)-2-[(3R,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 159761614) is (2S,4R,5S)-2-[[(3S,4R,6R)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;(2R,4R,5S)-2-[(3R,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,4R,5S)-2-[[(3S,4R,6R)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;(2R,4R,5S)-2-[(3R,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,4R,5S)-2-[[(3S,4R,6R)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;(2R,4R,5S)-2-[(3R,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CO[C@H]1OC(CO)[C@@H](O[C@H]2OC(CO[C@H]3OC(CO)[C@@H](OC)[C@H](O)C3O)[C@@H](O[C@H]3OC(CO)[C@@H](OC)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O.OCC1O[C@H](O)C(O)C(O)[C@H]1O[C@H]1OC(CO)[C@H](O[C@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)[C@@H](O)C1O.

What is the InChIKey of (2S,4R,5S)-2-[[(3S,4R,6R)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;(2R,4R,5S)-2-[(3R,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is NEYQOMGYEAYQFQ-OVRRYODRSA-N. The full InChI is InChI=1S/C27H48O21.C18H32O16/c1-39-20-8(4-28)44-25(17(36)12(20)31)42-7-11-23(48-26-18(37)13(32)21(40-2)9(5-29)45-26)15(34)19(38)27(46-11)47-22-10(6-30)43-24(41-3)16(35)14(22)33;19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h8-38H,4-7H2,1-3H3;4-29H,1-3H2/t8?,9?,10?,11?,12-,13-,14-,15-,16?,17?,18?,19?,20-,21-,22-,23-,24+,25+,26-,27-;4?,5?,6?,7-,8-,9?,10+,11?,12?,13?,14+,15+,16+,17-,18-/m11/s1.

What are the key properties of (2S,4R,5S)-2-[[(3S,4R,6R)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;(2R,4R,5S)-2-[(3R,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,4R,5S)-2-[[(3S,4R,6R)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;(2R,4R,5S)-2-[(3R,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1213.10 g/mol, XLogP of -15.36, 20 rotatable bonds, 22 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S)-2-[[(3S,4R,6R)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;(2R,4R,5S)-2-[(3R,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 159761614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).