[4-[[acetyl-[[3-[[acetyl-[(3,4-diacetyloxyphenyl)methyl]amino]methyl]cyclohexyl]methyl]amino]methyl]-2-acetyloxyphenyl] acetate;[2-acetyloxy-4-[2-[[2-[(3,4-diacetyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]phenyl] acetate;[2-acetyloxy-4-[[4-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-2-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methyl]-1-methyl-4-oxopiperidin-3-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[3-[(3,4-diacetyloxyphenyl)methyl]-2-oxocyclohexyl]methyl]phenyl] acetate;[2-acetyloxy-4-[[[1-[(3,4-diacetyloxyphenyl)methyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl] acetate

C180H200N8O55 — CID 158477781

About [4-[[acetyl-[[3-[[acetyl-[(3,4-diacetyloxyphenyl)methyl]amino]methyl]cyclohexyl]methyl]amino]methyl]-2-acetyloxyphenyl] acetate;[2-acetyloxy-4-[2-[[2-[(3,4-diacetyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]phenyl] acetate;[2-acetyloxy-4-[[4-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-2-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methyl]-1-methyl-4-oxopiperidin-3-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[3-[(3,4-diacetyloxyphenyl)methyl]-2-oxocyclohexyl]methyl]phenyl] acetate;[2-acetyloxy-4-[[[1-[(3,4-diacetyloxyphenyl)methyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl] acetate

[4-[[acetyl-[[3-[[acetyl-[(3,4-diacetyloxyphenyl)methyl]amino]methyl]cyclohexyl]methyl]amino]methyl]-2-acetyloxyphenyl] acetate;[2-acetyloxy-4-[2-[[2-[(3,4-diacetyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]phenyl] acetate;[2-acetyloxy-4-[[4-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-2-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methyl]-1-methyl-4-oxopiperidin-3-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[3-[(3,4-diacetyloxyphenyl)methyl]-2-oxocyclohexyl]methyl]phenyl] acetate;[2-acetyloxy-4-[[[1-[(3,4-diacetyloxyphenyl)methyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl] acetate (PubChem CID 158477781) has the molecular formula C180H200N8O55 and a molecular weight of 3355.58 g/mol. Its IUPAC name is [4-[[acetyl-[[3-[[acetyl-[(3,4-diacetyloxyphenyl)methyl]amino]methyl]cyclohexyl]methyl]amino]methyl]-2-acetyloxyphenyl] acetate;[2-acetyloxy-4-[2-[[2-[(3,4-diacetyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]phenyl] acetate;[2-acetyloxy-4-[[4-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-2-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methyl]-1-methyl-4-oxopiperidin-3-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[3-[(3,4-diacetyloxyphenyl)methyl]-2-oxocyclohexyl]methyl]phenyl] acetate;[2-acetyloxy-4-[[[1-[(3,4-diacetyloxyphenyl)methyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[[acetyl-[[3-[[acetyl-[(3,4-diacetyloxyphenyl)methyl]amino]methyl]cyclohexyl]methyl]amino]methyl]-2-acetyloxyphenyl] acetate;[2-acetyloxy-4-[2-[[2-[(3,4-diacetyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]phenyl] acetate;[2-acetyloxy-4-[[4-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-2-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methyl]-1-methyl-4-oxopiperidin-3-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[3-[(3,4-diacetyloxyphenyl)methyl]-2-oxocyclohexyl]methyl]phenyl] acetate;[2-acetyloxy-4-[[[1-[(3,4-diacetyloxyphenyl)methyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl] acetate
• PubChem CID: 158477781
• Molecular Formula: C180H200N8O55
• Molecular Weight: 3355.58 g/mol
• Exact Mass: 3353.31
• IUPAC Name: [4-[[acetyl-[[3-[[acetyl-[(3,4-diacetyloxyphenyl)methyl]amino]methyl]cyclohexyl]methyl]amino]methyl]-2-acetyloxyphenyl] acetate;[2-acetyloxy-4-[2-[[2-[(3,4-diacetyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]phenyl] acetate;[2-acetyloxy-4-[[4-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-2-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methyl]-1-methyl-4-oxopiperidin-3-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[3-[(3,4-diacetyloxyphenyl)methyl]-2-oxocyclohexyl]methyl]phenyl] acetate;[2-acetyloxy-4-[[[1-[(3,4-diacetyloxyphenyl)methyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(CC2C(=O)C(Cc3ccc(OC(C)=O)c(OC(C)=O)c3)C3CCC2N3C)cc1OC(C)=O.CC(=O)Oc1ccc(CC2CCCC(Cc3ccc(OC(C)=O)c(OC(C)=O)c3)C2=O)cc1OC(C)=O.CC(=O)Oc1ccc(CC2CN(C)CC(Cc3ccc(OC(C)=O)c(OC(C)=O)c3)C2=O)cc1OC(C)=O.CC(=O)Oc1ccc(CCNC(=O)C2Cc3ccccc3CN2Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O.CC(=O)Oc1ccc(CN(CC2CCCC(CN(Cc3ccc(OC(C)=O)c(OC(C)=O)c3)C(C)=O)C2)C(C)=O)cc1OC(C)=O.CC(=O)Oc1ccc(CNC(=O)C2CCCN2Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
• InChI: InChI=1S/C34H42N2O10.C33H34N2O9.C30H33NO9.C28H31NO9.C28H30O9.C27H30N2O9/c1-21(37)35(19-29-10-12-31(43-23(3)39)33(15-29)45-25(5)41)17-27-8-7-9-28(14-27)18-36(22(2)38)20-30-11-13-32(44-24(4)40)34(16-30)46-26(6)42;1-20(36)41-29-11-9-24(15-31(29)43-22(3)38)13-14-34-33(40)28-17-26-7-5-6-8-27(26)19-35(28)18-25-10-12-30(42-21(2)37)32(16-25)44-23(4)39;1-16(32)37-26-10-6-20(14-28(26)39-18(3)34)12-22-24-8-9-25(31(24)5)23(30(22)36)13-21-7-11-27(38-17(2)33)29(15-21)40-19(4)35;1-16(30)35-24-8-6-20(12-26(24)37-18(3)32)10-22-14-29(5)15-23(28(22)34)11-21-7-9-25(36-17(2)31)27(13-21)38-19(4)33;1-16(29)34-24-10-8-20(14-26(24)36-18(3)31)12-22-6-5-7-23(28(22)33)13-21-9-11-25(35-17(2)30)27(15-21)37-19(4)32;1-16(30)35-23-9-7-20(12-25(23)37-18(3)32)14-28-27(34)22-6-5-11-29(22)15-21-8-10-24(36-17(2)31)26(13-21)38-19(4)33/h10-13,15-16,27-28H,7-9,14,17-20H2,1-6H3;5-12,15-16,28H,13-14,17-19H2,1-4H3,(H,34,40);6-7,10-11,14-15,22-25H,8-9,12-13H2,1-5H3;6-9,12-13,22-23H,10-11,14-15H2,1-5H3;8-11,14-15,22-23H,5-7,12-13H2,1-4H3;7-10,12-13,22H,5-6,11,14-15H2,1-4H3,(H,28,34)
• InChIKey: HHDKYAXPZWUMSH-UHFFFAOYSA-N
• XLogP: 21.46
• TPSA: 794.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 59
• Rotatable Bonds: 55
• Heavy Atoms: 243
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3355.58
LogP ≤ 5	21.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	59

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[acetyl-[[3-[[acetyl-[(3,4-diacetyloxyphenyl)methyl]amino]methyl]cyclohexyl]methyl]amino]methyl]-2-acetyloxyphenyl] acetate;[2-acetyloxy-4-[2-[[2-[(3,4-diacetyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]phenyl] acetate;[2-acetyloxy-4-[[4-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-2-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methyl]-1-methyl-4-oxopiperidin-3-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[3-[(3,4-diacetyloxyphenyl)methyl]-2-oxocyclohexyl]methyl]phenyl] acetate;[2-acetyloxy-4-[[[1-[(3,4-diacetyloxyphenyl)methyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl] acetate?

The IUPAC name of [4-[[acetyl-[[3-[[acetyl-[(3,4-diacetyloxyphenyl)methyl]amino]methyl]cyclohexyl]methyl]amino]methyl]-2-acetyloxyphenyl] acetate;[2-acetyloxy-4-[2-[[2-[(3,4-diacetyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]phenyl] acetate;[2-acetyloxy-4-[[4-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-2-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methyl]-1-methyl-4-oxopiperidin-3-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[3-[(3,4-diacetyloxyphenyl)methyl]-2-oxocyclohexyl]methyl]phenyl] acetate;[2-acetyloxy-4-[[[1-[(3,4-diacetyloxyphenyl)methyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl] acetate (CID 158477781) is [4-[[acetyl-[[3-[[acetyl-[(3,4-diacetyloxyphenyl)methyl]amino]methyl]cyclohexyl]methyl]amino]methyl]-2-acetyloxyphenyl] acetate;[2-acetyloxy-4-[2-[[2-[(3,4-diacetyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]phenyl] acetate;[2-acetyloxy-4-[[4-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-2-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methyl]-1-methyl-4-oxopiperidin-3-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[3-[(3,4-diacetyloxyphenyl)methyl]-2-oxocyclohexyl]methyl]phenyl] acetate;[2-acetyloxy-4-[[[1-[(3,4-diacetyloxyphenyl)methyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl] acetate.

What is the SMILES notation for [4-[[acetyl-[[3-[[acetyl-[(3,4-diacetyloxyphenyl)methyl]amino]methyl]cyclohexyl]methyl]amino]methyl]-2-acetyloxyphenyl] acetate;[2-acetyloxy-4-[2-[[2-[(3,4-diacetyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]phenyl] acetate;[2-acetyloxy-4-[[4-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-2-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methyl]-1-methyl-4-oxopiperidin-3-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[3-[(3,4-diacetyloxyphenyl)methyl]-2-oxocyclohexyl]methyl]phenyl] acetate;[2-acetyloxy-4-[[[1-[(3,4-diacetyloxyphenyl)methyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl] acetate?

The canonical SMILES for [4-[[acetyl-[[3-[[acetyl-[(3,4-diacetyloxyphenyl)methyl]amino]methyl]cyclohexyl]methyl]amino]methyl]-2-acetyloxyphenyl] acetate;[2-acetyloxy-4-[2-[[2-[(3,4-diacetyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]phenyl] acetate;[2-acetyloxy-4-[[4-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-2-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methyl]-1-methyl-4-oxopiperidin-3-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[3-[(3,4-diacetyloxyphenyl)methyl]-2-oxocyclohexyl]methyl]phenyl] acetate;[2-acetyloxy-4-[[[1-[(3,4-diacetyloxyphenyl)methyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl] acetate is CC(=O)Oc1ccc(CC2C(=O)C(Cc3ccc(OC(C)=O)c(OC(C)=O)c3)C3CCC2N3C)cc1OC(C)=O.CC(=O)Oc1ccc(CC2CCCC(Cc3ccc(OC(C)=O)c(OC(C)=O)c3)C2=O)cc1OC(C)=O.CC(=O)Oc1ccc(CC2CN(C)CC(Cc3ccc(OC(C)=O)c(OC(C)=O)c3)C2=O)cc1OC(C)=O.CC(=O)Oc1ccc(CCNC(=O)C2Cc3ccccc3CN2Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O.CC(=O)Oc1ccc(CN(CC2CCCC(CN(Cc3ccc(OC(C)=O)c(OC(C)=O)c3)C(C)=O)C2)C(C)=O)cc1OC(C)=O.CC(=O)Oc1ccc(CNC(=O)C2CCCN2Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O.

What is the InChIKey of [4-[[acetyl-[[3-[[acetyl-[(3,4-diacetyloxyphenyl)methyl]amino]methyl]cyclohexyl]methyl]amino]methyl]-2-acetyloxyphenyl] acetate;[2-acetyloxy-4-[2-[[2-[(3,4-diacetyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]phenyl] acetate;[2-acetyloxy-4-[[4-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-2-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methyl]-1-methyl-4-oxopiperidin-3-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[3-[(3,4-diacetyloxyphenyl)methyl]-2-oxocyclohexyl]methyl]phenyl] acetate;[2-acetyloxy-4-[[[1-[(3,4-diacetyloxyphenyl)methyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl] acetate?

The InChIKey is HHDKYAXPZWUMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O10.C33H34N2O9.C30H33NO9.C28H31NO9.C28H30O9.C27H30N2O9/c1-21(37)35(19-29-10-12-31(43-23(3)39)33(15-29)45-25(5)41)17-27-8-7-9-28(14-27)18-36(22(2)38)20-30-11-13-32(44-24(4)40)34(16-30)46-26(6)42;1-20(36)41-29-11-9-24(15-31(29)43-22(3)38)13-14-34-33(40)28-17-26-7-5-6-8-27(26)19-35(28)18-25-10-12-30(42-21(2)37)32(16-25)44-23(4)39;1-16(32)37-26-10-6-20(14-28(26)39-18(3)34)12-22-24-8-9-25(31(24)5)23(30(22)36)13-21-7-11-27(38-17(2)33)29(15-21)40-19(4)35;1-16(30)35-24-8-6-20(12-26(24)37-18(3)32)10-22-14-29(5)15-23(28(22)34)11-21-7-9-25(36-17(2)31)27(13-21)38-19(4)33;1-16(29)34-24-10-8-20(14-26(24)36-18(3)31)12-22-6-5-7-23(28(22)33)13-21-9-11-25(35-17(2)30)27(15-21)37-19(4)32;1-16(30)35-23-9-7-20(12-25(23)37-18(3)32)14-28-27(34)22-6-5-11-29(22)15-21-8-10-24(36-17(2)31)26(13-21)38-19(4)33/h10-13,15-16,27-28H,7-9,14,17-20H2,1-6H3;5-12,15-16,28H,13-14,17-19H2,1-4H3,(H,34,40);6-7,10-11,14-15,22-25H,8-9,12-13H2,1-5H3;6-9,12-13,22-23H,10-11,14-15H2,1-5H3;8-11,14-15,22-23H,5-7,12-13H2,1-4H3;7-10,12-13,22H,5-6,11,14-15H2,1-4H3,(H,28,34).

What are the key properties of [4-[[acetyl-[[3-[[acetyl-[(3,4-diacetyloxyphenyl)methyl]amino]methyl]cyclohexyl]methyl]amino]methyl]-2-acetyloxyphenyl] acetate;[2-acetyloxy-4-[2-[[2-[(3,4-diacetyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]phenyl] acetate;[2-acetyloxy-4-[[4-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-2-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methyl]-1-methyl-4-oxopiperidin-3-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[3-[(3,4-diacetyloxyphenyl)methyl]-2-oxocyclohexyl]methyl]phenyl] acetate;[2-acetyloxy-4-[[[1-[(3,4-diacetyloxyphenyl)methyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl] acetate?

[4-[[acetyl-[[3-[[acetyl-[(3,4-diacetyloxyphenyl)methyl]amino]methyl]cyclohexyl]methyl]amino]methyl]-2-acetyloxyphenyl] acetate;[2-acetyloxy-4-[2-[[2-[(3,4-diacetyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]phenyl] acetate;[2-acetyloxy-4-[[4-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-2-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methyl]-1-methyl-4-oxopiperidin-3-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[3-[(3,4-diacetyloxyphenyl)methyl]-2-oxocyclohexyl]methyl]phenyl] acetate;[2-acetyloxy-4-[[[1-[(3,4-diacetyloxyphenyl)methyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl] acetate has a molecular weight of 3355.58 g/mol, XLogP of 21.46, 55 rotatable bonds, 2 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[acetyl-[[3-[[acetyl-[(3,4-diacetyloxyphenyl)methyl]amino]methyl]cyclohexyl]methyl]amino]methyl]-2-acetyloxyphenyl] acetate;[2-acetyloxy-4-[2-[[2-[(3,4-diacetyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]phenyl] acetate;[2-acetyloxy-4-[[4-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-2-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methyl]-1-methyl-4-oxopiperidin-3-yl]methyl]phenyl] acetate;[2-acetyloxy-4-[[3-[(3,4-diacetyloxyphenyl)methyl]-2-oxocyclohexyl]methyl]phenyl] acetate;[2-acetyloxy-4-[[[1-[(3,4-diacetyloxyphenyl)methyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl] acetate is sourced from PubChem (CID 158477781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).