[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

C65H66N3O27+3 — CID 130443285

IUPAC[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
SMILESCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(=O)Oc3ccc(/C=C/c4cc(OC(=O)c5ccc[n+]([C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]6OC(C)=O)c5)cc(OC(=O)c5ccc[n+]([C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]6OC(C)=O)c5)c4)cc3)c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C65H66N3O27/c1-34(69)81-31-51-54(84-37(4)72)57(87-40(7)75)60(93-51)66-22-10-13-45(28-66)63(78)90-48-20-18-43(19-21-48)16-17-44-25-49(91-64(79)46-14-11-23-67(29-46)61-58(88-41(8)76)55(85-38(5)73)52(94-61)32-82-35(2)70)27-50(26-44)92-65(80)47-15-12-24-68(30-47)62-59(89-42(9)77)56(86-39(6)74)53(95-62)33-83-36(3)71/h10-30,51-62H,31-33H2,1-9H3/q+3/b17-16+/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1
InChIKeyUSNUFYMQLIXCPR-MEAGNPERSA-N
MW1321.24 g/mol
LogP3.35
Rot. Bonds23

About [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

[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 (PubChem CID 130443285) has the molecular formula C65H66N3O27+3 and a molecular weight of 1321.24 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID130443285
Molecular FormulaC65H66N3O27+3
Molecular Weight1321.24 g/mol
Exact Mass1320.39
IUPAC Name[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
SMILESCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(=O)Oc3ccc(/C=C/c4cc(OC(=O)c5ccc[n+]([C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]6OC(C)=O)c5)cc(OC(=O)c5ccc[n+]([C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]6OC(C)=O)c5)c4)cc3)c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C65H66N3O27/c1-34(69)81-31-51-54(84-37(4)72)57(87-40(7)75)60(93-51)66-22-10-13-45(28-66)63(78)90-48-20-18-43(19-21-48)16-17-44-25-49(91-64(79)46-14-11-23-67(29-46)61-58(88-41(8)76)55(85-38(5)73)52(94-61)32-82-35(2)70)27-50(26-44)92-65(80)47-15-12-24-68(30-47)62-59(89-42(9)77)56(86-39(6)74)53(95-62)33-83-36(3)71/h10-30,51-62H,31-33H2,1-9H3/q+3/b17-16+/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1
InChIKeyUSNUFYMQLIXCPR-MEAGNPERSA-N
XLogP3.35
TPSA354.93 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds23
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001321.24
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
[(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
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate
CID 91420073
[(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 166721157
[3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate
CID 3787728
[(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
[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
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 1-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 169012699
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
[4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 98172287

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(=O)Oc3ccc(/C=C/c4cc(OC(=O)c5ccc[n+]([C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]6OC(C)=O)c5)cc(OC(=O)c5ccc[n+]([C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]6OC(C)=O)c5)c4)cc3)c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [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?
The InChIKey is USNUFYMQLIXCPR-MEAGNPERSA-N. The full InChI is InChI=1S/C65H66N3O27/c1-34(69)81-31-51-54(84-37(4)72)57(87-40(7)75)60(93-51)66-22-10-13-45(28-66)63(78)90-48-20-18-43(19-21-48)16-17-44-25-49(91-64(79)46-14-11-23-67(29-46)61-58(88-41(8)76)55(85-38(5)73)52(94-61)32-82-35(2)70)27-50(26-44)92-65(80)47-15-12-24-68(30-47)62-59(89-42(9)77)56(86-39(6)74)53(95-62)33-83-36(3)71/h10-30,51-62H,31-33H2,1-9H3/q+3/b17-16+/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 1321.24 g/mol, XLogP of 3.35, 23 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 130443285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).