(2S,3S,5S)-2-[[(3S,5S,6R)-6-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxane-3,4,5-triol

C24H42O21 — CID 71317083

About (2S,3S,5S)-2-[[(3S,5S,6R)-6-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxane-3,4,5-triol

(2S,3S,5S)-2-[[(3S,5S,6R)-6-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxane-3,4,5-triol (PubChem CID 71317083) has the molecular formula C24H42O21 and a molecular weight of 672.53 g/mol. Its IUPAC name is (2S,3S,5S)-2-[[(3S,5S,6R)-6-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,5S)-2-[[(3S,5S,6R)-6-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxane-3,4,5-triol
• PubChem CID: 71317083
• Molecular Formula: C24H42O21
• Molecular Weight: 672.53 g/mol
• Exact Mass: 672.24
• IUPAC Name: (2S,3S,5S)-2-[[(3S,5S,6R)-6-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxane-3,4,5-triol
• SMILES: OCC1O[C@H](O[C@@H]2C(CO)O[C@@H](O)[C@@H](O)C2O)[C@@H](O)C(O)[C@@H]1O[C@H]1OC(CO[13C@H]2O[13CH]([13CH2]O)[13C@@H](O)[13CH](O)[13C@@H]2O)[C@@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-10(29)12(31)17(36)23(43-8)45-20-7(3-27)42-24(18(37)14(20)33)44-19-6(2-26)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5?,6?,7?,8?,9-,10-,11?,12?,13?,14?,15+,16+,17+,18+,19-,20-,21-,22+,23-,24-/m1/s1/i1+1,5+1,9+1,11+1,16+1,22+1
• InChIKey: FPBCRLIOSBQLHS-VTXVZPSFSA-N
• XLogP: -9.75
• TPSA: 347.83 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.53
LogP ≤ 5	-9.75
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-[[(3S,5S,6R)-6-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxane-3,4,5-triol?

The IUPAC name of (2S,3S,5S)-2-[[(3S,5S,6R)-6-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxane-3,4,5-triol (CID 71317083) is (2S,3S,5S)-2-[[(3S,5S,6R)-6-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,5S)-2-[[(3S,5S,6R)-6-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxane-3,4,5-triol?

The canonical SMILES for (2S,3S,5S)-2-[[(3S,5S,6R)-6-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxane-3,4,5-triol is OCC1O[C@H](O[C@@H]2C(CO)O[C@@H](O)[C@@H](O)C2O)[C@@H](O)C(O)[C@@H]1O[C@H]1OC(CO[13C@H]2O[13CH]([13CH2]O)[13C@@H](O)[13CH](O)[13C@@H]2O)[C@@H](O)C(O)[C@@H]1O.

What is the InChIKey of (2S,3S,5S)-2-[[(3S,5S,6R)-6-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxane-3,4,5-triol?

The InChIKey is FPBCRLIOSBQLHS-VTXVZPSFSA-N. The full InChI is InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-10(29)12(31)17(36)23(43-8)45-20-7(3-27)42-24(18(37)14(20)33)44-19-6(2-26)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5?,6?,7?,8?,9-,10-,11?,12?,13?,14?,15+,16+,17+,18+,19-,20-,21-,22+,23-,24-/m1/s1/i1+1,5+1,9+1,11+1,16+1,22+1.

What are the key properties of (2S,3S,5S)-2-[[(3S,5S,6R)-6-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxane-3,4,5-triol?

(2S,3S,5S)-2-[[(3S,5S,6R)-6-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxane-3,4,5-triol has a molecular weight of 672.53 g/mol, XLogP of -9.75, 10 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5S)-2-[[(3S,5S,6R)-6-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxane-3,4,5-triol is sourced from PubChem (CID 71317083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).