sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;ethynylcyclohexane;methanolate

C91H116F9N18NaO19S3 — CID 162100612

IUPACsodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;ethynylcyclohexane;methanolate
SMILESC#CC1CCCCC1.COC1C(SC2COCC(N=[N+]=[N-])C2O)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.COC1C(SC2COCC(n3cc(C4CCCCC4)nn3)C2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.COC1C(SC2COCC(n3cc(C4CCCCC4)nn3)C2O)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.C[O-].[Na+]
InChIInChI=1S/C31H39F3N6O6S.C28H35F3N6O6S.C23H27F3N6O6S.C8H12.CH3O.Na/c1-16-25(14-45-17(2)41)46-31(30(43-3)28(16)40-12-23(36-38-40)19-9-20(32)27(34)21(33)10-19)47-26-15-44-13-24(29(26)42)39-11-22(35-37-39)18-7-5-4-6-8-18;1-41-27-24(37-10-19(33-35-37)15-7-16(29)23(31)17(30)8-15)26(40)21(11-38)43-28(27)44-22-13-42-12-20(25(22)39)36-9-18(32-34-36)14-5-3-2-4-6-14;1-10-17(8-37-11(2)33)38-23(39-18-9-36-7-16(21(18)34)28-30-27)22(35-3)20(10)32-6-15(29-31-32)12-4-13(24)19(26)14(25)5-12;1-2-8-6-4-3-5-7-8;1-2;/h9-12,16,18,24-26,28-31,42H,4-8,13-15H2,1-3H3;7-10,14,20-22,24-28,38-40H,2-6,11-13H2,1H3;4-6,10,16-18,20-23,34H,7-9H2,1-3H3;1,8H,3-7H2;1H3;/q;;;;-1;+1
InChIKeyZEVHMUDIFNQGND-UHFFFAOYSA-N
MW2056.21 g/mol
LogP7.78
Rot. Bonds25

About sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;ethynylcyclohexane;methanolate

sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;ethynylcyclohexane;methanolate (PubChem CID 162100612) has the molecular formula C91H116F9N18NaO19S3 and a molecular weight of 2056.21 g/mol. Its IUPAC name is sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;ethynylcyclohexane;methanolate.

Molecular Properties

Compound Namesodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;ethynylcyclohexane;methanolate
PubChem CID162100612
Molecular FormulaC91H116F9N18NaO19S3
Molecular Weight2056.21 g/mol
Exact Mass2054.76
IUPAC Namesodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;ethynylcyclohexane;methanolate
SMILESC#CC1CCCCC1.COC1C(SC2COCC(N=[N+]=[N-])C2O)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.COC1C(SC2COCC(n3cc(C4CCCCC4)nn3)C2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.COC1C(SC2COCC(n3cc(C4CCCCC4)nn3)C2O)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.C[O-].[Na+]
InChIInChI=1S/C31H39F3N6O6S.C28H35F3N6O6S.C23H27F3N6O6S.C8H12.CH3O.Na/c1-16-25(14-45-17(2)41)46-31(30(43-3)28(16)40-12-23(36-38-40)19-9-20(32)27(34)21(33)10-19)47-26-15-44-13-24(29(26)42)39-11-22(35-37-39)18-7-5-4-6-8-18;1-41-27-24(37-10-19(33-35-37)15-7-16(29)23(31)17(30)8-15)26(40)21(11-38)43-28(27)44-22-13-42-12-20(25(22)39)36-9-18(32-34-36)14-5-3-2-4-6-14;1-10-17(8-37-11(2)33)38-23(39-18-9-36-7-16(21(18)34)28-30-27)22(35-3)20(10)32-6-15(29-31-32)12-4-13(24)19(26)14(25)5-12;1-2-8-6-4-3-5-7-8;1-2;/h9-12,16,18,24-26,28-31,42H,4-8,13-15H2,1-3H3;7-10,14,20-22,24-28,38-40H,2-6,11-13H2,1H3;4-6,10,16-18,20-23,34H,7-9H2,1-3H3;1,8H,3-7H2;1H3;/q;;;;-1;+1
InChIKeyZEVHMUDIFNQGND-UHFFFAOYSA-N
XLogP7.78
TPSA462.19 Ų
H-Bond Donors5
H-Bond Acceptors38
Rotatable Bonds25
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002056.21
LogP ≤ 57.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;ethynylcyclohexane;methanolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;ethynylcyclohexane;methanolate?
The IUPAC name of sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;ethynylcyclohexane;methanolate (CID 162100612) is sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;ethynylcyclohexane;methanolate.
What is the SMILES notation for sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;ethynylcyclohexane;methanolate?
The canonical SMILES for sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;ethynylcyclohexane;methanolate is C#CC1CCCCC1.COC1C(SC2COCC(N=[N+]=[N-])C2O)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.COC1C(SC2COCC(n3cc(C4CCCCC4)nn3)C2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.COC1C(SC2COCC(n3cc(C4CCCCC4)nn3)C2O)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.C[O-].[Na+].
What is the InChIKey of sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;ethynylcyclohexane;methanolate?
The InChIKey is ZEVHMUDIFNQGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O6S.C28H35F3N6O6S.C23H27F3N6O6S.C8H12.CH3O.Na/c1-16-25(14-45-17(2)41)46-31(30(43-3)28(16)40-12-23(36-38-40)19-9-20(32)27(34)21(33)10-19)47-26-15-44-13-24(29(26)42)39-11-22(35-37-39)18-7-5-4-6-8-18;1-41-27-24(37-10-19(33-35-37)15-7-16(29)23(31)17(30)8-15)26(40)21(11-38)43-28(27)44-22-13-42-12-20(25(22)39)36-9-18(32-34-36)14-5-3-2-4-6-14;1-10-17(8-37-11(2)33)38-23(39-18-9-36-7-16(21(18)34)28-30-27)22(35-3)20(10)32-6-15(29-31-32)12-4-13(24)19(26)14(25)5-12;1-2-8-6-4-3-5-7-8;1-2;/h9-12,16,18,24-26,28-31,42H,4-8,13-15H2,1-3H3;7-10,14,20-22,24-28,38-40H,2-6,11-13H2,1H3;4-6,10,16-18,20-23,34H,7-9H2,1-3H3;1,8H,3-7H2;1H3;/q;;;;-1;+1.
What are the key properties of sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;ethynylcyclohexane;methanolate?
sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;ethynylcyclohexane;methanolate has a molecular weight of 2056.21 g/mol, XLogP of 7.78, 25 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;ethynylcyclohexane;methanolate is sourced from PubChem (CID 162100612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).