(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol

C43H49N3O10 — CID 167049054

IUPAC(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](n2cc([C@H]3O[C@H](CCOCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C43H49N3O10/c47-24-35-36(48)37(49)38(50)43(56-35)46-23-33(44-45-46)39-41(53-27-31-17-9-3-10-18-31)42(54-28-32-19-11-4-12-20-32)40(52-26-30-15-7-2-8-16-30)34(55-39)21-22-51-25-29-13-5-1-6-14-29/h1-20,23,34-43,47-50H,21-22,24-28H2/t34-,35-,36-,37+,38+,39-,40-,41?,42+,43+/m1/s1
InChIKeyKMNSUSMHTABJQJ-VICAVYHXSA-N
MW767.88 g/mol
LogP4.05
Rot. Bonds17

About (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol (PubChem CID 167049054) has the molecular formula C43H49N3O10 and a molecular weight of 767.88 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol
PubChem CID167049054
Molecular FormulaC43H49N3O10
Molecular Weight767.88 g/mol
Exact Mass767.34
IUPAC Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](n2cc([C@H]3O[C@H](CCOCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C43H49N3O10/c47-24-35-36(48)37(49)38(50)43(56-35)46-23-33(44-45-46)39-41(53-27-31-17-9-3-10-18-31)42(54-28-32-19-11-4-12-20-32)40(52-26-30-15-7-2-8-16-30)34(55-39)21-22-51-25-29-13-5-1-6-14-29/h1-20,23,34-43,47-50H,21-22,24-28H2/t34-,35-,36-,37+,38+,39-,40-,41?,42+,43+/m1/s1
InChIKeyKMNSUSMHTABJQJ-VICAVYHXSA-N
XLogP4.05
TPSA167.01 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.88
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol
CID 90365527
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 11565773
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol
CID 138520938
(3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol
CID 134848133
(2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol
CID 122207088
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]oxane-3,4,5-triol
CID 122394152
(2S,3S,4S,5S,6S)-6-(hydroxymethyl)-3-phenylmethoxyoxane-2,4,5-triol
CID 91699471
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol
CID 46885335
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 69266562
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 86731886
[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 2-aminobenzoate
CID 71497036
1,4-bis[2-[2-[2-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazine
CID 56838399

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol (CID 167049054) is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol is OC[C@H]1O[C@H](n2cc([C@H]3O[C@H](CCOCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is KMNSUSMHTABJQJ-VICAVYHXSA-N. The full InChI is InChI=1S/C43H49N3O10/c47-24-35-36(48)37(49)38(50)43(56-35)46-23-33(44-45-46)39-41(53-27-31-17-9-3-10-18-31)42(54-28-32-19-11-4-12-20-32)40(52-26-30-15-7-2-8-16-30)34(55-39)21-22-51-25-29-13-5-1-6-14-29/h1-20,23,34-43,47-50H,21-22,24-28H2/t34-,35-,36-,37+,38+,39-,40-,41?,42+,43+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 767.88 g/mol, XLogP of 4.05, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 167049054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).