5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 4-[[5,9-bis[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate;benzyl 4-[[5,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]butanoate;[1,12-bis(azaniumyl)-6-oxo-8-[(4-oxo-4-phenylmethoxybutyl)carbamoyl]dodecan-5-yl]azanium;dichloromethane;methane;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid

C161H260Cl2F12N12O47 — CID 159017584

About 5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 4-[[5,9-bis[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate;benzyl 4-[[5,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]butanoate;[1,12-bis(azaniumyl)-6-oxo-8-[(4-oxo-4-phenylmethoxybutyl)carbamoyl]dodecan-5-yl]azanium;dichloromethane;methane;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid

5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 4-[[5,9-bis[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate;benzyl 4-[[5,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]butanoate;[1,12-bis(azaniumyl)-6-oxo-8-[(4-oxo-4-phenylmethoxybutyl)carbamoyl]dodecan-5-yl]azanium;dichloromethane;methane;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid (PubChem CID 159017584) has the molecular formula C161H260Cl2F12N12O47 and a molecular weight of 3414.77 g/mol. Its IUPAC name is 5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 4-[[5,9-bis[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate;benzyl 4-[[5,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]butanoate;[1,12-bis(azaniumyl)-6-oxo-8-[(4-oxo-4-phenylmethoxybutyl)carbamoyl]dodecan-5-yl]azanium;dichloromethane;methane;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 4-[[5,9-bis[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate;benzyl 4-[[5,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]butanoate;[1,12-bis(azaniumyl)-6-oxo-8-[(4-oxo-4-phenylmethoxybutyl)carbamoyl]dodecan-5-yl]azanium;dichloromethane;methane;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid
• PubChem CID: 159017584
• Molecular Formula: C161H260Cl2F12N12O47
• Molecular Weight: 3414.77 g/mol
• Exact Mass: 3411.75
• IUPAC Name: 5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 4-[[5,9-bis[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate;benzyl 4-[[5,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]butanoate;[1,12-bis(azaniumyl)-6-oxo-8-[(4-oxo-4-phenylmethoxybutyl)carbamoyl]dodecan-5-yl]azanium;dichloromethane;methane;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid
• SMILES: C.CC(=O)OCC1O[C@@H](OCCCCC(=O)NCCCCC(CC(=O)C(CCCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)NC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)C(=O)NCCCC(=O)OCc2ccccc2)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](OCCCCC(=O)O)C(C)[C@@H](C)[C@H]1C.CC(C)(C)OC(=O)NCCCCC(CC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCC(=O)OCc1ccccc1.ClCCl.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]CCCCC([NH3+])C(=O)CC(CCCC[NH3+])C(=O)NCCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C72H118N4O19.C39H64N4O10.C24H40N4O4.C16H28O6.4C2HF3O2.CH2Cl2.CH4/c1-46-49(4)62(43-89-55(10)77)93-70(52(46)7)86-38-23-18-31-65(81)73-35-21-16-29-59(69(85)75-37-26-34-68(84)92-42-58-27-14-13-15-28-58)41-61(80)60(76-67(83)33-20-25-40-88-72-54(9)48(3)51(6)64(95-72)45-91-57(12)79)30-17-22-36-74-66(82)32-19-24-39-87-71-53(8)47(2)50(5)63(94-71)44-90-56(11)78;1-37(2,3)51-34(47)41-23-15-13-20-29(33(46)40-25-17-22-32(45)50-27-28-18-11-10-12-19-28)26-31(44)30(43-36(49)53-39(7,8)9)21-14-16-24-42-35(48)52-38(4,5)6;25-14-6-4-11-20(17-22(29)21(27)12-5-7-15-26)24(31)28-16-8-13-23(30)32-18-19-9-2-1-3-10-19;1-10-11(2)14(9-21-13(4)17)22-16(12(10)3)20-8-6-5-7-15(18)19;4*3-2(4,5)1(6)7;2-1-3;/h13-15,27-28,46-54,59-60,62-64,70-72H,16-26,29-45H2,1-12H3,(H,73,81)(H,74,82)(H,75,85)(H,76,83);10-12,18-19,29-30H,13-17,20-27H2,1-9H3,(H,40,46)(H,41,47)(H,42,48)(H,43,49);1-3,9-10,20-21H,4-8,11-18,25-27H2,(H,28,31);10-12,14,16H,5-9H2,1-4H3,(H,18,19);4*(H,6,7);1H2;1H4/t46-,47-,48-,49+,50+,51+,52?,53?,54?,59?,60?,62?,63?,64?,70+,71+,72+;;;10-,11+,12?,14?,16+;;;;;;/m0..0....../s1
• InChIKey: HLDZHGHABFINID-GMWZQQPASA-N
• XLogP: 18.57
• TPSA: 876.65 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 45
• Rotatable Bonds: 92
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3414.77
LogP ≤ 5	18.57
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 4-[[5,9-bis[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate;benzyl 4-[[5,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]butanoate;[1,12-bis(azaniumyl)-6-oxo-8-[(4-oxo-4-phenylmethoxybutyl)carbamoyl]dodecan-5-yl]azanium;dichloromethane;methane;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 4-[[5,9-bis[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate;benzyl 4-[[5,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]butanoate;[1,12-bis(azaniumyl)-6-oxo-8-[(4-oxo-4-phenylmethoxybutyl)carbamoyl]dodecan-5-yl]azanium;dichloromethane;methane;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid (CID 159017584) is 5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 4-[[5,9-bis[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate;benzyl 4-[[5,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]butanoate;[1,12-bis(azaniumyl)-6-oxo-8-[(4-oxo-4-phenylmethoxybutyl)carbamoyl]dodecan-5-yl]azanium;dichloromethane;methane;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 4-[[5,9-bis[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate;benzyl 4-[[5,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]butanoate;[1,12-bis(azaniumyl)-6-oxo-8-[(4-oxo-4-phenylmethoxybutyl)carbamoyl]dodecan-5-yl]azanium;dichloromethane;methane;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 4-[[5,9-bis[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate;benzyl 4-[[5,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]butanoate;[1,12-bis(azaniumyl)-6-oxo-8-[(4-oxo-4-phenylmethoxybutyl)carbamoyl]dodecan-5-yl]azanium;dichloromethane;methane;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid is C.CC(=O)OCC1O[C@@H](OCCCCC(=O)NCCCCC(CC(=O)C(CCCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)NC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)C(=O)NCCCC(=O)OCc2ccccc2)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](OCCCCC(=O)O)C(C)[C@@H](C)[C@H]1C.CC(C)(C)OC(=O)NCCCCC(CC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCC(=O)OCc1ccccc1.ClCCl.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]CCCCC([NH3+])C(=O)CC(CCCC[NH3+])C(=O)NCCCC(=O)OCc1ccccc1.

What is the InChIKey of 5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 4-[[5,9-bis[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate;benzyl 4-[[5,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]butanoate;[1,12-bis(azaniumyl)-6-oxo-8-[(4-oxo-4-phenylmethoxybutyl)carbamoyl]dodecan-5-yl]azanium;dichloromethane;methane;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid?

The InChIKey is HLDZHGHABFINID-GMWZQQPASA-N. The full InChI is InChI=1S/C72H118N4O19.C39H64N4O10.C24H40N4O4.C16H28O6.4C2HF3O2.CH2Cl2.CH4/c1-46-49(4)62(43-89-55(10)77)93-70(52(46)7)86-38-23-18-31-65(81)73-35-21-16-29-59(69(85)75-37-26-34-68(84)92-42-58-27-14-13-15-28-58)41-61(80)60(76-67(83)33-20-25-40-88-72-54(9)48(3)51(6)64(95-72)45-91-57(12)79)30-17-22-36-74-66(82)32-19-24-39-87-71-53(8)47(2)50(5)63(94-71)44-90-56(11)78;1-37(2,3)51-34(47)41-23-15-13-20-29(33(46)40-25-17-22-32(45)50-27-28-18-11-10-12-19-28)26-31(44)30(43-36(49)53-39(7,8)9)21-14-16-24-42-35(48)52-38(4,5)6;25-14-6-4-11-20(17-22(29)21(27)12-5-7-15-26)24(31)28-16-8-13-23(30)32-18-19-9-2-1-3-10-19;1-10-11(2)14(9-21-13(4)17)22-16(12(10)3)20-8-6-5-7-15(18)19;4*3-2(4,5)1(6)7;2-1-3;/h13-15,27-28,46-54,59-60,62-64,70-72H,16-26,29-45H2,1-12H3,(H,73,81)(H,74,82)(H,75,85)(H,76,83);10-12,18-19,29-30H,13-17,20-27H2,1-9H3,(H,40,46)(H,41,47)(H,42,48)(H,43,49);1-3,9-10,20-21H,4-8,11-18,25-27H2,(H,28,31);10-12,14,16H,5-9H2,1-4H3,(H,18,19);4*(H,6,7);1H2;1H4/t46-,47-,48-,49+,50+,51+,52?,53?,54?,59?,60?,62?,63?,64?,70+,71+,72+;;;10-,11+,12?,14?,16+;;;;;;/m0..0....../s1.

What are the key properties of 5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 4-[[5,9-bis[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate;benzyl 4-[[5,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]butanoate;[1,12-bis(azaniumyl)-6-oxo-8-[(4-oxo-4-phenylmethoxybutyl)carbamoyl]dodecan-5-yl]azanium;dichloromethane;methane;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid?

5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 4-[[5,9-bis[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate;benzyl 4-[[5,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]butanoate;[1,12-bis(azaniumyl)-6-oxo-8-[(4-oxo-4-phenylmethoxybutyl)carbamoyl]dodecan-5-yl]azanium;dichloromethane;methane;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid has a molecular weight of 3414.77 g/mol, XLogP of 18.57, 92 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 4-[[5,9-bis[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate;benzyl 4-[[5,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]butanoate;[1,12-bis(azaniumyl)-6-oxo-8-[(4-oxo-4-phenylmethoxybutyl)carbamoyl]dodecan-5-yl]azanium;dichloromethane;methane;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159017584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).