4-[3-acetyloxy-5-(acetyloxymethyl)-2,4-dimethylcyclohexyl]oxybutanoic acid;[4-[3-[8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoate;4-amino-4-(3-hydroxypropyl)heptane-1,7-diol;[7-(8-aminooctanoyloxy)-4-[3-(8-aminooctanoyloxy)propyl]-4-methylheptyl] 8-aminooctanoate;ethane;4-(3-hydroxypropyl)-4-methylheptane-1,7-diol;[4-methyl-7-nonanoyloxy-4-(3-nonanoyloxypropyl)heptyl] nonanoate;molecular hydrogen;octane

C204H383N7O52 — CID 160787257

About 4-[3-acetyloxy-5-(acetyloxymethyl)-2,4-dimethylcyclohexyl]oxybutanoic acid;[4-[3-[8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoate;4-amino-4-(3-hydroxypropyl)heptane-1,7-diol;[7-(8-aminooctanoyloxy)-4-[3-(8-aminooctanoyloxy)propyl]-4-methylheptyl] 8-aminooctanoate;ethane;4-(3-hydroxypropyl)-4-methylheptane-1,7-diol;[4-methyl-7-nonanoyloxy-4-(3-nonanoyloxypropyl)heptyl] nonanoate;molecular hydrogen;octane

4-[3-acetyloxy-5-(acetyloxymethyl)-2,4-dimethylcyclohexyl]oxybutanoic acid;[4-[3-[8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoate;4-amino-4-(3-hydroxypropyl)heptane-1,7-diol;[7-(8-aminooctanoyloxy)-4-[3-(8-aminooctanoyloxy)propyl]-4-methylheptyl] 8-aminooctanoate;ethane;4-(3-hydroxypropyl)-4-methylheptane-1,7-diol;[4-methyl-7-nonanoyloxy-4-(3-nonanoyloxypropyl)heptyl] nonanoate;molecular hydrogen;octane (PubChem CID 160787257) has the molecular formula C204H383N7O52 and a molecular weight of 3766.31 g/mol. Its IUPAC name is 4-[3-acetyloxy-5-(acetyloxymethyl)-2,4-dimethylcyclohexyl]oxybutanoic acid;[4-[3-[8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoate;4-amino-4-(3-hydroxypropyl)heptane-1,7-diol;[7-(8-aminooctanoyloxy)-4-[3-(8-aminooctanoyloxy)propyl]-4-methylheptyl] 8-aminooctanoate;ethane;4-(3-hydroxypropyl)-4-methylheptane-1,7-diol;[4-methyl-7-nonanoyloxy-4-(3-nonanoyloxypropyl)heptyl] nonanoate;molecular hydrogen;octane.

Molecular Properties

• Compound Name: 4-[3-acetyloxy-5-(acetyloxymethyl)-2,4-dimethylcyclohexyl]oxybutanoic acid;[4-[3-[8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoate;4-amino-4-(3-hydroxypropyl)heptane-1,7-diol;[7-(8-aminooctanoyloxy)-4-[3-(8-aminooctanoyloxy)propyl]-4-methylheptyl] 8-aminooctanoate;ethane;4-(3-hydroxypropyl)-4-methylheptane-1,7-diol;[4-methyl-7-nonanoyloxy-4-(3-nonanoyloxypropyl)heptyl] nonanoate;molecular hydrogen;octane
• PubChem CID: 160787257
• Molecular Formula: C204H383N7O52
• Molecular Weight: 3766.31 g/mol
• Exact Mass: 3763.75
• IUPAC Name: 4-[3-acetyloxy-5-(acetyloxymethyl)-2,4-dimethylcyclohexyl]oxybutanoic acid;[4-[3-[8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoate;4-amino-4-(3-hydroxypropyl)heptane-1,7-diol;[7-(8-aminooctanoyloxy)-4-[3-(8-aminooctanoyloxy)propyl]-4-methylheptyl] 8-aminooctanoate;ethane;4-(3-hydroxypropyl)-4-methylheptane-1,7-diol;[4-methyl-7-nonanoyloxy-4-(3-nonanoyloxypropyl)heptyl] nonanoate;molecular hydrogen;octane
• SMILES: CC.CC(=O)OCC1CC(OCCCC(=O)O)C(C)C(OC(C)=O)C1C.CC(=O)OCC1OC(OCCCC(=O)CCCCCCCNC(=O)OCCCC(C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC2OC(COC(C)=O)C(C)C(OC(C)=O)C2C)CCCOC(=O)CCCCCCCNC(=O)CCCOC2OC(COC(C)=O)C(C)C(OC(C)=O)C2C)C(C)C(OC(C)=O)C1C.CC(CCCO)(CCCO)CCCO.CC(CCCOC(=O)CCCCCCCN)(CCCOC(=O)CCCCCCCN)CCCOC(=O)CCCCCCCN.CCCCCCCC.CCCCCCCCC(=O)OCCCC(C)(CCCOC(=O)CCCCCCCC)CCCOC(=O)CCCCCCCC.NC(CCCO)(CCCO)CCCO.[H][H]
• InChI: InChI=1S/C83H141N3O27.C38H72O6.C35H69N3O6.C17H28O7.C11H24O3.C10H23NO3.C8H18.C2H6.H2/c1-56-69(53-105-62(7)87)111-79(59(4)76(56)108-65(10)90)101-47-29-36-68(93)35-23-17-14-22-28-46-86-82(98)104-52-34-43-83(13,41-32-50-99-74(96)39-24-18-15-20-26-44-84-72(94)37-30-48-102-80-60(5)77(109-66(11)91)57(2)70(112-80)54-106-63(8)88)42-33-51-100-75(97)40-25-19-16-21-27-45-85-73(95)38-31-49-103-81-61(6)78(110-67(12)92)58(3)71(113-81)55-107-64(9)89;1-5-8-11-14-17-20-26-35(39)42-32-23-29-38(4,30-24-33-43-36(40)27-21-18-15-12-9-6-2)31-25-34-44-37(41)28-22-19-16-13-10-7-3;1-35(23-17-29-42-32(39)20-11-5-2-8-14-26-36,24-18-30-43-33(40)21-12-6-3-9-15-27-37)25-19-31-44-34(41)22-13-7-4-10-16-28-38;1-10-14(9-23-12(3)18)8-15(22-7-5-6-16(20)21)11(2)17(10)24-13(4)19;1-11(5-2-8-12,6-3-9-13)7-4-10-14;11-10(4-1-7-12,5-2-8-13)6-3-9-14;1-3-5-7-8-6-4-2;1-2;/h56-61,69-71,76-81H,14-55H2,1-13H3,(H,84,94)(H,85,95)(H,86,98);5-34H2,1-4H3;2-31,36-38H2,1H3;10-11,14-15,17H,5-9H2,1-4H3,(H,20,21);12-14H,2-10H2,1H3;12-14H,1-9,11H2;3-8H2,1-2H3;1-2H3;1H
• InChIKey: SBJGOIUVPVAAQY-UHFFFAOYSA-N
• XLogP: 37.88
• TPSA: 861.77 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 55
• Rotatable Bonds: 157
• Heavy Atoms: 263
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3766.31
LogP ≤ 5	37.88
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-acetyloxy-5-(acetyloxymethyl)-2,4-dimethylcyclohexyl]oxybutanoic acid;[4-[3-[8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoate;4-amino-4-(3-hydroxypropyl)heptane-1,7-diol;[7-(8-aminooctanoyloxy)-4-[3-(8-aminooctanoyloxy)propyl]-4-methylheptyl] 8-aminooctanoate;ethane;4-(3-hydroxypropyl)-4-methylheptane-1,7-diol;[4-methyl-7-nonanoyloxy-4-(3-nonanoyloxypropyl)heptyl] nonanoate;molecular hydrogen;octane?

The IUPAC name of 4-[3-acetyloxy-5-(acetyloxymethyl)-2,4-dimethylcyclohexyl]oxybutanoic acid;[4-[3-[8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoate;4-amino-4-(3-hydroxypropyl)heptane-1,7-diol;[7-(8-aminooctanoyloxy)-4-[3-(8-aminooctanoyloxy)propyl]-4-methylheptyl] 8-aminooctanoate;ethane;4-(3-hydroxypropyl)-4-methylheptane-1,7-diol;[4-methyl-7-nonanoyloxy-4-(3-nonanoyloxypropyl)heptyl] nonanoate;molecular hydrogen;octane (CID 160787257) is 4-[3-acetyloxy-5-(acetyloxymethyl)-2,4-dimethylcyclohexyl]oxybutanoic acid;[4-[3-[8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoate;4-amino-4-(3-hydroxypropyl)heptane-1,7-diol;[7-(8-aminooctanoyloxy)-4-[3-(8-aminooctanoyloxy)propyl]-4-methylheptyl] 8-aminooctanoate;ethane;4-(3-hydroxypropyl)-4-methylheptane-1,7-diol;[4-methyl-7-nonanoyloxy-4-(3-nonanoyloxypropyl)heptyl] nonanoate;molecular hydrogen;octane.

What is the SMILES notation for 4-[3-acetyloxy-5-(acetyloxymethyl)-2,4-dimethylcyclohexyl]oxybutanoic acid;[4-[3-[8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoate;4-amino-4-(3-hydroxypropyl)heptane-1,7-diol;[7-(8-aminooctanoyloxy)-4-[3-(8-aminooctanoyloxy)propyl]-4-methylheptyl] 8-aminooctanoate;ethane;4-(3-hydroxypropyl)-4-methylheptane-1,7-diol;[4-methyl-7-nonanoyloxy-4-(3-nonanoyloxypropyl)heptyl] nonanoate;molecular hydrogen;octane?

The canonical SMILES for 4-[3-acetyloxy-5-(acetyloxymethyl)-2,4-dimethylcyclohexyl]oxybutanoic acid;[4-[3-[8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoate;4-amino-4-(3-hydroxypropyl)heptane-1,7-diol;[7-(8-aminooctanoyloxy)-4-[3-(8-aminooctanoyloxy)propyl]-4-methylheptyl] 8-aminooctanoate;ethane;4-(3-hydroxypropyl)-4-methylheptane-1,7-diol;[4-methyl-7-nonanoyloxy-4-(3-nonanoyloxypropyl)heptyl] nonanoate;molecular hydrogen;octane is CC.CC(=O)OCC1CC(OCCCC(=O)O)C(C)C(OC(C)=O)C1C.CC(=O)OCC1OC(OCCCC(=O)CCCCCCCNC(=O)OCCCC(C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC2OC(COC(C)=O)C(C)C(OC(C)=O)C2C)CCCOC(=O)CCCCCCCNC(=O)CCCOC2OC(COC(C)=O)C(C)C(OC(C)=O)C2C)C(C)C(OC(C)=O)C1C.CC(CCCO)(CCCO)CCCO.CC(CCCOC(=O)CCCCCCCN)(CCCOC(=O)CCCCCCCN)CCCOC(=O)CCCCCCCN.CCCCCCCC.CCCCCCCCC(=O)OCCCC(C)(CCCOC(=O)CCCCCCCC)CCCOC(=O)CCCCCCCC.NC(CCCO)(CCCO)CCCO.[H][H].

What is the InChIKey of 4-[3-acetyloxy-5-(acetyloxymethyl)-2,4-dimethylcyclohexyl]oxybutanoic acid;[4-[3-[8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoate;4-amino-4-(3-hydroxypropyl)heptane-1,7-diol;[7-(8-aminooctanoyloxy)-4-[3-(8-aminooctanoyloxy)propyl]-4-methylheptyl] 8-aminooctanoate;ethane;4-(3-hydroxypropyl)-4-methylheptane-1,7-diol;[4-methyl-7-nonanoyloxy-4-(3-nonanoyloxypropyl)heptyl] nonanoate;molecular hydrogen;octane?

The InChIKey is SBJGOIUVPVAAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H141N3O27.C38H72O6.C35H69N3O6.C17H28O7.C11H24O3.C10H23NO3.C8H18.C2H6.H2/c1-56-69(53-105-62(7)87)111-79(59(4)76(56)108-65(10)90)101-47-29-36-68(93)35-23-17-14-22-28-46-86-82(98)104-52-34-43-83(13,41-32-50-99-74(96)39-24-18-15-20-26-44-84-72(94)37-30-48-102-80-60(5)77(109-66(11)91)57(2)70(112-80)54-106-63(8)88)42-33-51-100-75(97)40-25-19-16-21-27-45-85-73(95)38-31-49-103-81-61(6)78(110-67(12)92)58(3)71(113-81)55-107-64(9)89;1-5-8-11-14-17-20-26-35(39)42-32-23-29-38(4,30-24-33-43-36(40)27-21-18-15-12-9-6-2)31-25-34-44-37(41)28-22-19-16-13-10-7-3;1-35(23-17-29-42-32(39)20-11-5-2-8-14-26-36,24-18-30-43-33(40)21-12-6-3-9-15-27-37)25-19-31-44-34(41)22-13-7-4-10-16-28-38;1-10-14(9-23-12(3)18)8-15(22-7-5-6-16(20)21)11(2)17(10)24-13(4)19;1-11(5-2-8-12,6-3-9-13)7-4-10-14;11-10(4-1-7-12,5-2-8-13)6-3-9-14;1-3-5-7-8-6-4-2;1-2;/h56-61,69-71,76-81H,14-55H2,1-13H3,(H,84,94)(H,85,95)(H,86,98);5-34H2,1-4H3;2-31,36-38H2,1H3;10-11,14-15,17H,5-9H2,1-4H3,(H,20,21);12-14H,2-10H2,1H3;12-14H,1-9,11H2;3-8H2,1-2H3;1-2H3;1H.

What are the key properties of 4-[3-acetyloxy-5-(acetyloxymethyl)-2,4-dimethylcyclohexyl]oxybutanoic acid;[4-[3-[8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoate;4-amino-4-(3-hydroxypropyl)heptane-1,7-diol;[7-(8-aminooctanoyloxy)-4-[3-(8-aminooctanoyloxy)propyl]-4-methylheptyl] 8-aminooctanoate;ethane;4-(3-hydroxypropyl)-4-methylheptane-1,7-diol;[4-methyl-7-nonanoyloxy-4-(3-nonanoyloxypropyl)heptyl] nonanoate;molecular hydrogen;octane?

4-[3-acetyloxy-5-(acetyloxymethyl)-2,4-dimethylcyclohexyl]oxybutanoic acid;[4-[3-[8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoate;4-amino-4-(3-hydroxypropyl)heptane-1,7-diol;[7-(8-aminooctanoyloxy)-4-[3-(8-aminooctanoyloxy)propyl]-4-methylheptyl] 8-aminooctanoate;ethane;4-(3-hydroxypropyl)-4-methylheptane-1,7-diol;[4-methyl-7-nonanoyloxy-4-(3-nonanoyloxypropyl)heptyl] nonanoate;molecular hydrogen;octane has a molecular weight of 3766.31 g/mol, XLogP of 37.88, 157 rotatable bonds, 14 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-acetyloxy-5-(acetyloxymethyl)-2,4-dimethylcyclohexyl]oxybutanoic acid;[4-[3-[8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoylamino]octanoate;4-amino-4-(3-hydroxypropyl)heptane-1,7-diol;[7-(8-aminooctanoyloxy)-4-[3-(8-aminooctanoyloxy)propyl]-4-methylheptyl] 8-aminooctanoate;ethane;4-(3-hydroxypropyl)-4-methylheptane-1,7-diol;[4-methyl-7-nonanoyloxy-4-(3-nonanoyloxypropyl)heptyl] nonanoate;molecular hydrogen;octane is sourced from PubChem (CID 160787257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).