(3S,6R)-2-methyl-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]triazol-4-yl]oxan-2-yl]methyl]triazol-4-yl]oxane-3,4,5-triol

C24H38N6O13 — CID 135014462

IUPAC(3S,6R)-2-methyl-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]triazol-4-yl]oxan-2-yl]methyl]triazol-4-yl]oxane-3,4,5-triol
SMILESCC1O[C@H](c2cn(CC3O[C@H](c4cn(CC5O[C@H](CCO)C(O)C(O)[C@@H]5O)nn4)C(O)C(O)[C@@H]3O)nn2)C(O)C(O)[C@@H]1O
InChIInChI=1S/C24H38N6O13/c1-8-14(32)18(36)21(39)23(41-8)9-4-30(27-25-9)7-13-17(35)20(38)22(40)24(43-13)10-5-29(28-26-10)6-12-16(34)19(37)15(33)11(42-12)2-3-31/h4-5,8,11-24,31-40H,2-3,6-7H2,1H3/t8?,11-,12?,13?,14-,15?,16-,17-,18?,19?,20?,21?,22?,23-,24-/m1/s1
InChIKeyPNTQNPSKIMIWJL-DFOHUHITSA-N
MW618.60 g/mol
LogP-6.13
Rot. Bonds8

About (3S,6R)-2-methyl-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]triazol-4-yl]oxan-2-yl]methyl]triazol-4-yl]oxane-3,4,5-triol

(3S,6R)-2-methyl-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]triazol-4-yl]oxan-2-yl]methyl]triazol-4-yl]oxane-3,4,5-triol (PubChem CID 135014462) has the molecular formula C24H38N6O13 and a molecular weight of 618.60 g/mol. Its IUPAC name is (3S,6R)-2-methyl-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]triazol-4-yl]oxan-2-yl]methyl]triazol-4-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,6R)-2-methyl-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]triazol-4-yl]oxan-2-yl]methyl]triazol-4-yl]oxane-3,4,5-triol
PubChem CID135014462
Molecular FormulaC24H38N6O13
Molecular Weight618.60 g/mol
Exact Mass618.25
IUPAC Name(3S,6R)-2-methyl-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]triazol-4-yl]oxan-2-yl]methyl]triazol-4-yl]oxane-3,4,5-triol
SMILESCC1O[C@H](c2cn(CC3O[C@H](c4cn(CC5O[C@H](CCO)C(O)C(O)[C@@H]5O)nn4)C(O)C(O)[C@@H]3O)nn2)C(O)C(O)[C@@H]1O
InChIInChI=1S/C24H38N6O13/c1-8-14(32)18(36)21(39)23(41-8)9-4-30(27-25-9)7-13-17(35)20(38)22(40)24(43-13)10-5-29(28-26-10)6-12-16(34)19(37)15(33)11(42-12)2-3-31/h4-5,8,11-24,31-40H,2-3,6-7H2,1H3/t8?,11-,12?,13?,14-,15?,16-,17-,18?,19?,20?,21?,22?,23-,24-/m1/s1
InChIKeyPNTQNPSKIMIWJL-DFOHUHITSA-N
XLogP-6.13
TPSA291.41 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.60
LogP ≤ 5-6.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Analyze (3S,6R)-2-methyl-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]triazol-4-yl]oxan-2-yl]methyl]triazol-4-yl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-methyl-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]triazol-4-yl]oxan-2-yl]methyl]triazol-4-yl]oxane-3,4,5-triol?
The IUPAC name of (3S,6R)-2-methyl-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]triazol-4-yl]oxan-2-yl]methyl]triazol-4-yl]oxane-3,4,5-triol (CID 135014462) is (3S,6R)-2-methyl-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]triazol-4-yl]oxan-2-yl]methyl]triazol-4-yl]oxane-3,4,5-triol.
What is the SMILES notation for (3S,6R)-2-methyl-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]triazol-4-yl]oxan-2-yl]methyl]triazol-4-yl]oxane-3,4,5-triol?
The canonical SMILES for (3S,6R)-2-methyl-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]triazol-4-yl]oxan-2-yl]methyl]triazol-4-yl]oxane-3,4,5-triol is CC1O[C@H](c2cn(CC3O[C@H](c4cn(CC5O[C@H](CCO)C(O)C(O)[C@@H]5O)nn4)C(O)C(O)[C@@H]3O)nn2)C(O)C(O)[C@@H]1O.
What is the InChIKey of (3S,6R)-2-methyl-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]triazol-4-yl]oxan-2-yl]methyl]triazol-4-yl]oxane-3,4,5-triol?
The InChIKey is PNTQNPSKIMIWJL-DFOHUHITSA-N. The full InChI is InChI=1S/C24H38N6O13/c1-8-14(32)18(36)21(39)23(41-8)9-4-30(27-25-9)7-13-17(35)20(38)22(40)24(43-13)10-5-29(28-26-10)6-12-16(34)19(37)15(33)11(42-12)2-3-31/h4-5,8,11-24,31-40H,2-3,6-7H2,1H3/t8?,11-,12?,13?,14-,15?,16-,17-,18?,19?,20?,21?,22?,23-,24-/m1/s1.
What are the key properties of (3S,6R)-2-methyl-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]triazol-4-yl]oxan-2-yl]methyl]triazol-4-yl]oxane-3,4,5-triol?
(3S,6R)-2-methyl-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]triazol-4-yl]oxan-2-yl]methyl]triazol-4-yl]oxane-3,4,5-triol has a molecular weight of 618.60 g/mol, XLogP of -6.13, 8 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-methyl-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-[1-[[(3S,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]methyl]triazol-4-yl]oxan-2-yl]methyl]triazol-4-yl]oxane-3,4,5-triol is sourced from PubChem (CID 135014462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).