3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide

C52H88Br2N2O24S4 — CID 157419579

IUPAC3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide
SMILESCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCC(C)(COC(=O)OCC(C)(COC(=O)OCC(C)(COC(=O)[C@H](C)OC(=O)[C@H](C)OC(C)=O)C(=O)OCCC[N+](C)(C)C)C(=O)OCc1ccccc1)C(=O)OCCC[N+](C)(C)C.S.S.S.S.[Br-].[Br-]
InChIInChI=1S/C52H80N2O24.2BrH.4H2S/c1-34(77-43(59)36(3)75-38(5)55)41(57)69-28-50(7,45(61)66-25-19-23-53(10,11)12)30-71-48(64)73-32-52(9,47(63)68-27-40-21-17-16-18-22-40)33-74-49(65)72-31-51(8,46(62)67-26-20-24-54(13,14)15)29-70-42(58)35(2)78-44(60)37(4)76-39(6)56;;;;;;/h16-18,21-22,34-37H,19-20,23-33H2,1-15H3;2*1H;4*1H2/q+2;;;;;;/p-2/t34-,35-,36-,37-,50?,51?,52?;;;;;;/m0....../s1
InChIKeyUOPPKTATUDKVBM-IJBVPTOXSA-L
MW1413.34 g/mol
LogP-2.35
Rot. Bonds33

About 3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide

3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide (PubChem CID 157419579) has the molecular formula C52H88Br2N2O24S4 and a molecular weight of 1413.34 g/mol. Its IUPAC name is 3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide.

Molecular Properties

Compound Name3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide
PubChem CID157419579
Molecular FormulaC52H88Br2N2O24S4
Molecular Weight1413.34 g/mol
Exact Mass1410.30
IUPAC Name3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide
SMILESCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCC(C)(COC(=O)OCC(C)(COC(=O)OCC(C)(COC(=O)[C@H](C)OC(=O)[C@H](C)OC(C)=O)C(=O)OCCC[N+](C)(C)C)C(=O)OCc1ccccc1)C(=O)OCCC[N+](C)(C)C.S.S.S.S.[Br-].[Br-]
InChIInChI=1S/C52H80N2O24.2BrH.4H2S/c1-34(77-43(59)36(3)75-38(5)55)41(57)69-28-50(7,45(61)66-25-19-23-53(10,11)12)30-71-48(64)73-32-52(9,47(63)68-27-40-21-17-16-18-22-40)33-74-49(65)72-31-51(8,46(62)67-26-20-24-54(13,14)15)29-70-42(58)35(2)78-44(60)37(4)76-39(6)56;;;;;;/h16-18,21-22,34-37H,19-20,23-33H2,1-15H3;2*1H;4*1H2/q+2;;;;;;/p-2/t34-,35-,36-,37-,50?,51?,52?;;;;;;/m0....../s1
InChIKeyUOPPKTATUDKVBM-IJBVPTOXSA-L
XLogP-2.35
TPSA307.76 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001413.34
LogP ≤ 5-2.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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_2', 'substructure': 'N/A'}

Analyze 3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide with MolForge

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Related Compounds

3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium
CID 88981439
3-chloropropyl 2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-(3-chloropropoxy)-2-methyl-3-oxopropoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoate;3-chloropropyl 2-[[2-[[3-(3-chloropropoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;ethane;sulfane
CID 161298844
3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium
CID 58311958
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
[4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium
CID 90327966
3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium
CID 88981219
[2-methyl-2-[(2S)-1-[(2S)-1-(2-methyl-2-phenylmethoxycarbonylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylbutyl] 6-hydroxy-3,5-dimethylhexanoate
CID 59859180
[2-[2-(2-acetyloxypropanoyloxy)propanoyloxymethyl]-2-methyl-3-oxo-3-(9,9,9-trifluorononoxy)propyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate
CID 130438633
[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 126705764
(2R,3R)-2,3-diacetyloxy-4-oxo-4-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutanoic acid
CID 122670394
(2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid
CID 122670397

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide?
The IUPAC name of 3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide (CID 157419579) is 3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide.
What is the SMILES notation for 3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide?
The canonical SMILES for 3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide is CC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCC(C)(COC(=O)OCC(C)(COC(=O)OCC(C)(COC(=O)[C@H](C)OC(=O)[C@H](C)OC(C)=O)C(=O)OCCC[N+](C)(C)C)C(=O)OCc1ccccc1)C(=O)OCCC[N+](C)(C)C.S.S.S.S.[Br-].[Br-].
What is the InChIKey of 3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide?
The InChIKey is UOPPKTATUDKVBM-IJBVPTOXSA-L. The full InChI is InChI=1S/C52H80N2O24.2BrH.4H2S/c1-34(77-43(59)36(3)75-38(5)55)41(57)69-28-50(7,45(61)66-25-19-23-53(10,11)12)30-71-48(64)73-32-52(9,47(63)68-27-40-21-17-16-18-22-40)33-74-49(65)72-31-51(8,46(62)67-26-20-24-54(13,14)15)29-70-42(58)35(2)78-44(60)37(4)76-39(6)56;;;;;;/h16-18,21-22,34-37H,19-20,23-33H2,1-15H3;2*1H;4*1H2/q+2;;;;;;/p-2/t34-,35-,36-,37-,50?,51?,52?;;;;;;/m0....../s1.
What are the key properties of 3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide?
3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide has a molecular weight of 1413.34 g/mol, XLogP of -2.35, 33 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide is sourced from PubChem (CID 157419579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).