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

C39H70O31 — CID 157361112

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

(2R,4S,5S)-2-[[(3R,4S,6R)-4-[(2S,4S,5R)-4-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol (PubChem CID 157361112) has the molecular formula C39H70O31 and a molecular weight of 1034.96 g/mol. Its IUPAC name is (2R,4S,5S)-2-[[(3R,4S,6R)-4-[(2S,4S,5R)-4-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,4S,5S)-2-[[(3R,4S,6R)-4-[(2S,4S,5R)-4-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol
• PubChem CID: 157361112
• Molecular Formula: C39H70O31
• Molecular Weight: 1034.96 g/mol
• Exact Mass: 1034.39
• IUPAC Name: (2R,4S,5S)-2-[[(3R,4S,6R)-4-[(2S,4S,5R)-4-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol
• SMILES: CO[C@@H]1C(O)[C@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(O)[C@H](O)OC(CO[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)[C@H]3O)OC(CO)[C@H]2O)OC(CO)[C@H]1O.CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](C)[C@H](O)C2O)C(O)C1O
• InChI: InChI=1S/C25H44O21.C14H26O10/c1-39-19-11(30)7(3-27)43-24(17(19)36)46-21-12(31)8(4-28)44-25(18(21)37)45-20-13(32)9(41-22(38)16(20)35)5-40-23-15(34)14(33)10(29)6(2-26)42-23;1-5-6(3-15)22-14(10(19)8(5)17)24-12-7(4-16)23-13(21-2)11(20)9(12)18/h6-38H,2-5H2,1H3;5-20H,3-4H2,1-2H3/t6?,7?,8?,9?,10-,11-,12-,13-,14+,15?,16?,17?,18?,19+,20+,21+,22-,23-,24+,25+;5-,6?,7?,8+,9?,10?,11?,12-,13-,14+/m11/s1
• InChIKey: BIQOCSXYSDUSMW-HDKGGILZSA-N
• XLogP: -12.56
• TPSA: 495.13 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.96
LogP ≤ 5	-12.56
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

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

The IUPAC name of (2R,4S,5S)-2-[[(3R,4S,6R)-4-[(2S,4S,5R)-4-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol (CID 157361112) is (2R,4S,5S)-2-[[(3R,4S,6R)-4-[(2S,4S,5R)-4-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol.

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

The canonical SMILES for (2R,4S,5S)-2-[[(3R,4S,6R)-4-[(2S,4S,5R)-4-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol is CO[C@@H]1C(O)[C@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(O)[C@H](O)OC(CO[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)[C@H]3O)OC(CO)[C@H]2O)OC(CO)[C@H]1O.CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](C)[C@H](O)C2O)C(O)C1O.

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

The InChIKey is BIQOCSXYSDUSMW-HDKGGILZSA-N. The full InChI is InChI=1S/C25H44O21.C14H26O10/c1-39-19-11(30)7(3-27)43-24(17(19)36)46-21-12(31)8(4-28)44-25(18(21)37)45-20-13(32)9(41-22(38)16(20)35)5-40-23-15(34)14(33)10(29)6(2-26)42-23;1-5-6(3-15)22-14(10(19)8(5)17)24-12-7(4-16)23-13(21-2)11(20)9(12)18/h6-38H,2-5H2,1H3;5-20H,3-4H2,1-2H3/t6?,7?,8?,9?,10-,11-,12-,13-,14+,15?,16?,17?,18?,19+,20+,21+,22-,23-,24+,25+;5-,6?,7?,8+,9?,10?,11?,12-,13-,14+/m11/s1.

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

(2R,4S,5S)-2-[[(3R,4S,6R)-4-[(2S,4S,5R)-4-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol has a molecular weight of 1034.96 g/mol, XLogP of -12.56, 16 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-2-[[(3R,4S,6R)-4-[(2S,4S,5R)-4-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol is sourced from PubChem (CID 157361112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).