4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole

C45H70N6O10 — CID 56590910

IUPAC4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole
SMILESC[C@H]1[C@H](OCc2cn(CCCCCCCCCn3cc(CO[C@@H]4O[C@@H]5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)nn3)nn2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C45H70N6O10/c1-28-14-16-36-30(3)38(54-40-44(36)34(28)18-20-42(5,56-40)58-60-44)52-26-32-24-50(48-46-32)22-12-10-8-7-9-11-13-23-51-25-33(47-49-51)27-53-39-31(4)37-17-15-29(2)35-19-21-43(6)57-41(55-39)45(35,37)61-59-43/h24-25,28-31,34-41H,7-23,26-27H2,1-6H3/t28-,29-,30-,31-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1
InChIKeyNEWMSGGJBWGNKL-FKCXCEPFSA-N
MW855.09 g/mol
LogP7.75
Rot. Bonds16

About 4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole

4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole (PubChem CID 56590910) has the molecular formula C45H70N6O10 and a molecular weight of 855.09 g/mol. Its IUPAC name is 4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole.

Molecular Properties

Compound Name4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole
PubChem CID56590910
Molecular FormulaC45H70N6O10
Molecular Weight855.09 g/mol
Exact Mass854.52
IUPAC Name4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole
SMILESC[C@H]1[C@H](OCc2cn(CCCCCCCCCn3cc(CO[C@@H]4O[C@@H]5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)nn3)nn2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C45H70N6O10/c1-28-14-16-36-30(3)38(54-40-44(36)34(28)18-20-42(5,56-40)58-60-44)52-26-32-24-50(48-46-32)22-12-10-8-7-9-11-13-23-51-25-33(47-49-51)27-53-39-31(4)37-17-15-29(2)35-19-21-43(6)57-41(55-39)45(35,37)61-59-43/h24-25,28-31,34-41H,7-23,26-27H2,1-6H3/t28-,29-,30-,31-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1
InChIKeyNEWMSGGJBWGNKL-FKCXCEPFSA-N
XLogP7.75
TPSA153.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.09
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole with MolForge

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Related Compounds

4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[5-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]pentyl]triazole
CID 56590909
4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[8-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]octyl]triazole
CID 161363409
4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[5-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]pentyl]triazole
CID 161363408
1,3-diazidopropane;(1R,4R,8S,9R,10R,12R,13R)-1,9-dimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole
CID 162046406
3-chloro-4-methyl-7-[3-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]propoxy]chromen-2-one
CID 171346697
7-hydroxy-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one
CID 155543592
5,7-dimethyl-4-[[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]methyl]chromen-2-one
CID 155539140
4-(trifluoromethyl)-7-[2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]ethoxy]chromen-2-one
CID 132549014
(1R,4R,5R,8S,9R,10S,12S,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 163004724
(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(4-methylphenyl)methoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 121356288
1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine
CID 10600486
(1S,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11724830

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole?
The IUPAC name of 4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole (CID 56590910) is 4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole.
What is the SMILES notation for 4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole?
The canonical SMILES for 4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole is C[C@H]1[C@H](OCc2cn(CCCCCCCCCn3cc(CO[C@@H]4O[C@@H]5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)nn3)nn2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole?
The InChIKey is NEWMSGGJBWGNKL-FKCXCEPFSA-N. The full InChI is InChI=1S/C45H70N6O10/c1-28-14-16-36-30(3)38(54-40-44(36)34(28)18-20-42(5,56-40)58-60-44)52-26-32-24-50(48-46-32)22-12-10-8-7-9-11-13-23-51-25-33(47-49-51)27-53-39-31(4)37-17-15-29(2)35-19-21-43(6)57-41(55-39)45(35,37)61-59-43/h24-25,28-31,34-41H,7-23,26-27H2,1-6H3/t28-,29-,30-,31-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1.
What are the key properties of 4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole?
4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole has a molecular weight of 855.09 g/mol, XLogP of 7.75, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole is sourced from PubChem (CID 56590910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).