[(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate

C35H44N4O14+2 — CID 170058845

IUPAC[(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(=O)NCCNC(=O)c3ccc[n+]([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)c3)c2)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C35H42N4O14/c1-19-27(17-47-20(2)40)52-34(29(19)49-22(4)42)38-13-7-9-25(15-38)32(45)36-11-12-37-33(46)26-10-8-14-39(16-26)35-31(51-24(6)44)30(50-23(5)43)28(53-35)18-48-21(3)41/h7-10,13-16,19,27-31,34-35H,11-12,17-18H2,1-6H3/p+2/t19-,27-,28-,29-,30-,31-,34-,35-/m1/s1
InChIKeyMLPGWCSIKUQIKN-TUBGXWLQSA-P
MW744.75 g/mol
LogP-0.23
Rot. Bonds14

About [(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate

[(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate (PubChem CID 170058845) has the molecular formula C35H44N4O14+2 and a molecular weight of 744.75 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate
PubChem CID170058845
Molecular FormulaC35H44N4O14+2
Molecular Weight744.75 g/mol
Exact Mass744.28
IUPAC Name[(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(=O)NCCNC(=O)c3ccc[n+]([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)c3)c2)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C35H42N4O14/c1-19-27(17-47-20(2)40)52-34(29(19)49-22(4)42)38-13-7-9-25(15-38)32(45)36-11-12-37-33(46)26-10-8-14-39(16-26)35-31(51-24(6)44)30(50-23(5)43)28(53-35)18-48-21(3)41/h7-10,13-16,19,27-31,34-35H,11-12,17-18H2,1-6H3/p+2/t19-,27-,28-,29-,30-,31-,34-,35-/m1/s1
InChIKeyMLPGWCSIKUQIKN-TUBGXWLQSA-P
XLogP-0.23
TPSA215.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.75
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 169439502
1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidothioate;hydrobromide
CID 171375969
N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide
CID 171375970
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate
CID 91420073
[4-[1-[1-[(2R,3R,4R,5R)-3-acetyloxy-5-ethyl-4-methyloxolan-2-yl]pyridin-1-ium-3-yl]ethenoxymethyl]phenyl]methyl 1-[(2R,3R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 157058820
[4-[(E)-2-[3,5-bis[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 130443285
[(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 166721157
[(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate
CID 149456850
propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 157417247
[(E)-4-[1-[1-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]pyridin-1-ium-3-yl]ethenoxy]but-2-enyl] 1-[(2R,3R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 161362607
[(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
CID 130188379
tert-butyl 2-[1-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]piperidine-1-carboxylate bromide
CID 71314343

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate (CID 170058845) is [(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(=O)NCCNC(=O)c3ccc[n+]([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)c3)c2)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate?
The InChIKey is MLPGWCSIKUQIKN-TUBGXWLQSA-P. The full InChI is InChI=1S/C35H42N4O14/c1-19-27(17-47-20(2)40)52-34(29(19)49-22(4)42)38-13-7-9-25(15-38)32(45)36-11-12-37-33(46)26-10-8-14-39(16-26)35-31(51-24(6)44)30(50-23(5)43)28(53-35)18-48-21(3)41/h7-10,13-16,19,27-31,34-35H,11-12,17-18H2,1-6H3/p+2/t19-,27-,28-,29-,30-,31-,34-,35-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate?
[(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate has a molecular weight of 744.75 g/mol, XLogP of -0.23, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 170058845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).