(2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol

C39H68O33 — CID 91855797

About (2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol

(2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol (PubChem CID 91855797) has the molecular formula C39H68O33 and a molecular weight of 1064.94 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
• PubChem CID: 91855797
• Molecular Formula: C39H68O33
• Molecular Weight: 1064.94 g/mol
• Exact Mass: 1064.36
• IUPAC Name: (2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
• SMILES: OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
• InChI: InChI=1S/C39H68O33/c40-1-9(44)18(49)30(10(45)2-41)69-37-28(59)23(54)32(16(67-37)8-64-39-33(19(50)12(47)6-62-39)72-35-26(57)21(52)14(4-43)66-35)71-38-29(60)24(55)31(70-36-27(58)22(53)20(51)13(3-42)65-36)15(68-38)7-63-34-25(56)17(48)11(46)5-61-34/h9-60H,1-8H2/t9-,10+,11+,12+,13+,14-,15+,16+,17-,18+,19-,20+,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39+/m0/s1
• InChIKey: YXCKZVPBNYIBSI-IQCXJXQYSA-N
• XLogP: -14.72
• TPSA: 535.59 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.94
LogP ≤ 5	-14.72
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol?

The IUPAC name of (2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol (CID 91855797) is (2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol.

What is the SMILES notation for (2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol?

The canonical SMILES for (2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol is OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO.

What is the InChIKey of (2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol?

The InChIKey is YXCKZVPBNYIBSI-IQCXJXQYSA-N. The full InChI is InChI=1S/C39H68O33/c40-1-9(44)18(49)30(10(45)2-41)69-37-28(59)23(54)32(16(67-37)8-64-39-33(19(50)12(47)6-62-39)72-35-26(57)21(52)14(4-43)66-35)71-38-29(60)24(55)31(70-36-27(58)22(53)20(51)13(3-42)65-36)15(68-38)7-63-34-25(56)17(48)11(46)5-61-34/h9-60H,1-8H2/t9-,10+,11+,12+,13+,14-,15+,16+,17-,18+,19-,20+,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39+/m0/s1.

What are the key properties of (2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol?

(2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol has a molecular weight of 1064.94 g/mol, XLogP of -14.72, 21 rotatable bonds, 21 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol is sourced from PubChem (CID 91855797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).