1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate

C44H70BrN9O25 — CID 62706242

IUPAC1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate
SMILESO=C(CCC(=O)OCC(COCc1cn(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)(COCc1cn(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)COCc1cn(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)OCCBr
InChIInChI=1S/C44H70BrN9O25/c45-3-7-72-30(58)1-2-31(59)76-23-44(20-69-17-24-11-52(49-46-24)4-8-73-41-38(66)35(63)32(60)27(14-55)77-41,21-70-18-25-12-53(50-47-25)5-9-74-42-39(67)36(64)33(61)28(15-56)78-42)22-71-19-26-13-54(51-48-26)6-10-75-43-40(68)37(65)34(62)29(16-57)79-43/h11-13,27-29,32-43,55-57,60-68H,1-10,14-23H2/t27-,28-,29-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+/m1/s1
InChIKeyHUGCAQZXJVMMKF-LKVCQFQFSA-N
MW1204.99 g/mol
LogP-7.89
Rot. Bonds34

About 1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate

1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate (PubChem CID 62706242) has the molecular formula C44H70BrN9O25 and a molecular weight of 1204.99 g/mol. Its IUPAC name is 1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate.

Molecular Properties

Compound Name1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate
PubChem CID62706242
Molecular FormulaC44H70BrN9O25
Molecular Weight1204.99 g/mol
Exact Mass1203.37
IUPAC Name1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate
SMILESO=C(CCC(=O)OCC(COCc1cn(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)(COCc1cn(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)COCc1cn(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)OCCBr
InChIInChI=1S/C44H70BrN9O25/c45-3-7-72-30(58)1-2-31(59)76-23-44(20-69-17-24-11-52(49-46-24)4-8-73-41-38(66)35(63)32(60)27(14-55)77-41,21-70-18-25-12-53(50-47-25)5-9-74-42-39(67)36(64)33(61)28(15-56)78-42)22-71-19-26-13-54(51-48-26)6-10-75-43-40(68)37(65)34(62)29(16-57)79-43/h11-13,27-29,32-43,55-57,60-68H,1-10,14-23H2/t27-,28-,29-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+/m1/s1
InChIKeyHUGCAQZXJVMMKF-LKVCQFQFSA-N
XLogP-7.89
TPSA470.56 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds34
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.99
LogP ≤ 5-7.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate with MolForge

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Related Compounds

(2S,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[4-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59053329
3,5-bis[[1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]benzoic acid
CID 126705392
N-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide
CID 134490232
N-[(2S,3R,4R,5S,6R)-2-[2-[4-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 71467188
(6R)-2-(hydroxymethyl)-6-[2-[2-[2-[2-[5-[[2-[[3-[2-[2-[2-[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]methoxymethyl]-2-[[2-[[3-[2-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]methoxymethyl]-2-[[1-[2-[2-[2-[2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-2H-triazol-1-ium-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]-3-[[1-[2-[2-[2-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol
CID 176795420
2-[7-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118261181
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol
CID 44632569
(2R,3R,4S,5R,6R)-2-[2-[2-[2-[4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 52916066
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris[9-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]nonanoyloxy]oxan-2-yl]methyl 9-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]nonanoate
CID 102393082
(2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid
CID 138750476
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
CID 118248899
1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde
CID 163485190

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate?
The IUPAC name of 1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate (CID 62706242) is 1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate.
What is the SMILES notation for 1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate?
The canonical SMILES for 1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate is O=C(CCC(=O)OCC(COCc1cn(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)(COCc1cn(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)COCc1cn(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)OCCBr.
What is the InChIKey of 1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate?
The InChIKey is HUGCAQZXJVMMKF-LKVCQFQFSA-N. The full InChI is InChI=1S/C44H70BrN9O25/c45-3-7-72-30(58)1-2-31(59)76-23-44(20-69-17-24-11-52(49-46-24)4-8-73-41-38(66)35(63)32(60)27(14-55)77-41,21-70-18-25-12-53(50-47-25)5-9-74-42-39(67)36(64)33(61)28(15-56)78-42)22-71-19-26-13-54(51-48-26)6-10-75-43-40(68)37(65)34(62)29(16-57)79-43/h11-13,27-29,32-43,55-57,60-68H,1-10,14-23H2/t27-,28-,29-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+/m1/s1.
What are the key properties of 1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate?
1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate has a molecular weight of 1204.99 g/mol, XLogP of -7.89, 34 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate is sourced from PubChem (CID 62706242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).