(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol

C40H40N6O10S — CID 71562126

IUPAC(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)nn2)[C@H]1O
InChIInChI=1S/C40H40N6O10S/c47-21-31-35(49)33(45-19-29(41-43-45)23-11-15-27(16-12-23)53-25-7-3-1-4-8-25)37(51)39(55-31)57-40-38(52)34(36(50)32(22-48)56-40)46-20-30(42-44-46)24-13-17-28(18-14-24)54-26-9-5-2-6-10-26/h1-20,31-40,47-52H,21-22H2/t31-,32-,33+,34+,35+,36+,37-,38-,39+,40+/m1/s1
InChIKeyALXHMOBVFGATLU-YXBMSDDCSA-N
MW796.86 g/mol
LogP3.18
Rot. Bonds12

About (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol

(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 71562126) has the molecular formula C40H40N6O10S and a molecular weight of 796.86 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID71562126
Molecular FormulaC40H40N6O10S
Molecular Weight796.86 g/mol
Exact Mass796.25
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)nn2)[C@H]1O
InChIInChI=1S/C40H40N6O10S/c47-21-31-35(49)33(45-19-29(41-43-45)23-11-15-27(16-12-23)53-25-7-3-1-4-8-25)37(51)39(55-31)57-40-38(52)34(36(50)32(22-48)56-40)46-20-30(42-44-46)24-13-17-28(18-14-24)54-26-9-5-2-6-10-26/h1-20,31-40,47-52H,21-22H2/t31-,32-,33+,34+,35+,36+,37-,38-,39+,40+/m1/s1
InChIKeyALXHMOBVFGATLU-YXBMSDDCSA-N
XLogP3.18
TPSA219.72 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.86
LogP ≤ 53.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol (CID 71562126) is (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)nn2)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is ALXHMOBVFGATLU-YXBMSDDCSA-N. The full InChI is InChI=1S/C40H40N6O10S/c47-21-31-35(49)33(45-19-29(41-43-45)23-11-15-27(16-12-23)53-25-7-3-1-4-8-25)37(51)39(55-31)57-40-38(52)34(36(50)32(22-48)56-40)46-20-30(42-44-46)24-13-17-28(18-14-24)54-26-9-5-2-6-10-26/h1-20,31-40,47-52H,21-22H2/t31-,32-,33+,34+,35+,36+,37-,38-,39+,40+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol?
(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 796.86 g/mol, XLogP of 3.18, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 71562126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).