[4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate;9-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione;N-[9-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,9-dioxononyl]-4-oxohexanamide

C156H237N7O35 — CID 158085698

About [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate;9-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione;N-[9-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,9-dioxononyl]-4-oxohexanamide

[4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate;9-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione;N-[9-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,9-dioxononyl]-4-oxohexanamide (PubChem CID 158085698) has the molecular formula C156H237N7O35 and a molecular weight of 2770.63 g/mol. Its IUPAC name is [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate;9-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione;N-[9-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,9-dioxononyl]-4-oxohexanamide.

Molecular Properties

• Compound Name: [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate;9-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione;N-[9-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,9-dioxononyl]-4-oxohexanamide
• PubChem CID: 158085698
• Molecular Formula: C156H237N7O35
• Molecular Weight: 2770.63 g/mol
• Exact Mass: 2768.70
• IUPAC Name: [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate;9-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione;N-[9-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,9-dioxononyl]-4-oxohexanamide
• SMILES: CC(=O)OCC1OC(OCCCC(=O)CCCCCCCNC(=O)OCCCC(C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC2OC(COC(C)=O)C(C)C(C)C2C)CCCOC(=O)CCCCCCCNC(=O)CCCOC2OC(COC(C)=O)C(C)C(C)C2C)C(C)C(C)C1C.CCC(=O)CCC(=O)NCC(=O)CCCCCCC(=O)N1C[C@@H](O)C[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CN)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C80H141N3O21.C41H52N2O8.C35H44N2O6/c1-56-59(4)69(53-99-65(10)84)102-76(62(56)7)95-47-29-36-68(87)35-23-17-14-22-28-46-83-79(92)98-52-34-43-80(13,41-32-50-93-74(90)39-24-18-15-20-26-44-81-72(88)37-30-48-96-77-63(8)57(2)60(5)70(103-77)54-100-66(11)85)42-33-51-94-75(91)40-25-19-16-21-27-45-82-73(89)38-31-49-97-78-64(9)58(3)61(6)71(104-78)55-101-67(12)86;1-4-34(44)20-25-39(47)42-27-35(45)14-10-5-6-11-15-40(48)43-28-36(46)26-33(43)29-51-41(30-12-8-7-9-13-30,31-16-21-37(49-2)22-17-31)32-18-23-38(50-3)24-19-32;1-41-32-18-14-27(15-19-32)35(26-10-6-5-7-11-26,28-16-20-33(42-2)21-17-28)43-25-29-22-31(39)24-37(29)34(40)13-9-4-3-8-12-30(38)23-36/h56-64,69-71,76-78H,14-55H2,1-13H3,(H,81,88)(H,82,89)(H,83,92);7-9,12-13,16-19,21-24,33,36,46H,4-6,10-11,14-15,20,25-29H2,1-3H3,(H,42,47);5-7,10-11,14-21,29,31,39H,3-4,8-9,12-13,22-25,36H2,1-2H3/t;33-,36+;29-,31+/m.10/s1
• InChIKey: FNMHLIPSRZRGEF-PBFFREODSA-N
• XLogP: 24.55
• TPSA: 543.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 94
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2770.63
LogP ≤ 5	24.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate;9-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione;N-[9-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,9-dioxononyl]-4-oxohexanamide?

The IUPAC name of [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate;9-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione;N-[9-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,9-dioxononyl]-4-oxohexanamide (CID 158085698) is [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate;9-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione;N-[9-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,9-dioxononyl]-4-oxohexanamide.

What is the SMILES notation for [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate;9-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione;N-[9-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,9-dioxononyl]-4-oxohexanamide?

The canonical SMILES for [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate;9-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione;N-[9-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,9-dioxononyl]-4-oxohexanamide is CC(=O)OCC1OC(OCCCC(=O)CCCCCCCNC(=O)OCCCC(C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC2OC(COC(C)=O)C(C)C(C)C2C)CCCOC(=O)CCCCCCCNC(=O)CCCOC2OC(COC(C)=O)C(C)C(C)C2C)C(C)C(C)C1C.CCC(=O)CCC(=O)NCC(=O)CCCCCCC(=O)N1C[C@@H](O)C[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CN)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate;9-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione;N-[9-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,9-dioxononyl]-4-oxohexanamide?

The InChIKey is FNMHLIPSRZRGEF-PBFFREODSA-N. The full InChI is InChI=1S/C80H141N3O21.C41H52N2O8.C35H44N2O6/c1-56-59(4)69(53-99-65(10)84)102-76(62(56)7)95-47-29-36-68(87)35-23-17-14-22-28-46-83-79(92)98-52-34-43-80(13,41-32-50-93-74(90)39-24-18-15-20-26-44-81-72(88)37-30-48-96-77-63(8)57(2)60(5)70(103-77)54-100-66(11)85)42-33-51-94-75(91)40-25-19-16-21-27-45-82-73(89)38-31-49-97-78-64(9)58(3)61(6)71(104-78)55-101-67(12)86;1-4-34(44)20-25-39(47)42-27-35(45)14-10-5-6-11-15-40(48)43-28-36(46)26-33(43)29-51-41(30-12-8-7-9-13-30,31-16-21-37(49-2)22-17-31)32-18-23-38(50-3)24-19-32;1-41-32-18-14-27(15-19-32)35(26-10-6-5-7-11-26,28-16-20-33(42-2)21-17-28)43-25-29-22-31(39)24-37(29)34(40)13-9-4-3-8-12-30(38)23-36/h56-64,69-71,76-78H,14-55H2,1-13H3,(H,81,88)(H,82,89)(H,83,92);7-9,12-13,16-19,21-24,33,36,46H,4-6,10-11,14-15,20,25-29H2,1-3H3,(H,42,47);5-7,10-11,14-21,29,31,39H,3-4,8-9,12-13,22-25,36H2,1-2H3/t;33-,36+;29-,31+/m.10/s1.

What are the key properties of [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate;9-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione;N-[9-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,9-dioxononyl]-4-oxohexanamide?

[4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate;9-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione;N-[9-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,9-dioxononyl]-4-oxohexanamide has a molecular weight of 2770.63 g/mol, XLogP of 24.55, 94 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate;9-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione;N-[9-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,9-dioxononyl]-4-oxohexanamide is sourced from PubChem (CID 158085698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).