C211H182O83 — CID 160598098
[2-(3-acetyloxybenzoyl)oxy-3-[2-(3-acetyloxybenzoyl)oxy-3-[2,3-bis[(3-acetyloxybenzoyl)oxy]propoxy]propoxy]propyl] 3-acetyloxybenzoate;[2-(2-methoxybenzoyl)oxy-2-[3,4,5-tris[(2-methoxybenzoyl)oxy]oxolan-2-yl]ethyl] 2-methoxybenzoate;[2,3,4,5,6-pentakis[(2-acetyloxybenzoyl)oxy]cyclohexyl] 2-acetyloxybenzoate;[3,4,5,6-tetrakis[(2-acetyloxybenzoyl)oxy]oxan-2-yl]methyl 2-acetyloxybenzoate (PubChem CID 160598098) has the molecular formula C211H182O83 and a molecular weight of 4045.69 g/mol. Its IUPAC name is [2-(3-acetyloxybenzoyl)oxy-3-[2-(3-acetyloxybenzoyl)oxy-3-[2,3-bis[(3-acetyloxybenzoyl)oxy]propoxy]propoxy]propyl] 3-acetyloxybenzoate;[2-(2-methoxybenzoyl)oxy-2-[3,4,5-tris[(2-methoxybenzoyl)oxy]oxolan-2-yl]ethyl] 2-methoxybenzoate;[2,3,4,5,6-pentakis[(2-acetyloxybenzoyl)oxy]cyclohexyl] 2-acetyloxybenzoate;[3,4,5,6-tetrakis[(2-acetyloxybenzoyl)oxy]oxan-2-yl]methyl 2-acetyloxybenzoate.
| Compound Name | [2-(3-acetyloxybenzoyl)oxy-3-[2-(3-acetyloxybenzoyl)oxy-3-[2,3-bis[(3-acetyloxybenzoyl)oxy]propoxy]propoxy]propyl] 3-acetyloxybenzoate;[2-(2-methoxybenzoyl)oxy-2-[3,4,5-tris[(2-methoxybenzoyl)oxy]oxolan-2-yl]ethyl] 2-methoxybenzoate;[2,3,4,5,6-pentakis[(2-acetyloxybenzoyl)oxy]cyclohexyl] 2-acetyloxybenzoate;[3,4,5,6-tetrakis[(2-acetyloxybenzoyl)oxy]oxan-2-yl]methyl 2-acetyloxybenzoate |
|---|---|
| PubChem CID | 160598098 |
| Molecular Formula | C211H182O83 |
| Molecular Weight | 4045.69 g/mol |
| Exact Mass | 4043.00 |
| IUPAC Name | [2-(3-acetyloxybenzoyl)oxy-3-[2-(3-acetyloxybenzoyl)oxy-3-[2,3-bis[(3-acetyloxybenzoyl)oxy]propoxy]propoxy]propyl] 3-acetyloxybenzoate;[2-(2-methoxybenzoyl)oxy-2-[3,4,5-tris[(2-methoxybenzoyl)oxy]oxolan-2-yl]ethyl] 2-methoxybenzoate;[2,3,4,5,6-pentakis[(2-acetyloxybenzoyl)oxy]cyclohexyl] 2-acetyloxybenzoate;[3,4,5,6-tetrakis[(2-acetyloxybenzoyl)oxy]oxan-2-yl]methyl 2-acetyloxybenzoate |
| SMILES | CC(=O)Oc1cccc(C(=O)OCC(COCC(COCC(COC(=O)c2cccc(OC(C)=O)c2)OC(=O)c2cccc(OC(C)=O)c2)OC(=O)c2cccc(OC(C)=O)c2)OC(=O)c2cccc(OC(C)=O)c2)c1.CC(=O)Oc1ccccc1C(=O)OC1C(OC(=O)c2ccccc2OC(C)=O)C(OC(=O)c2ccccc2OC(C)=O)C(OC(=O)c2ccccc2OC(C)=O)C(OC(=O)c2ccccc2OC(C)=O)C1OC(=O)c1ccccc1OC(C)=O.CC(=O)Oc1ccccc1C(=O)OCC1OC(OC(=O)c2ccccc2OC(C)=O)C(OC(=O)c2ccccc2OC(C)=O)C(OC(=O)c2ccccc2OC(C)=O)C1OC(=O)c1ccccc1OC(C)=O.COc1ccccc1C(=O)OCC(OC(=O)c1ccccc1OC)C1OC(OC(=O)c2ccccc2OC)C(OC(=O)c2ccccc2OC)C1OC(=O)c1ccccc1OC |
| InChI | InChI=1S/C60H48O24.C54H50O22.C51H42O21.C46H42O16/c1-31(61)73-43-25-13-7-19-37(43)55(67)79-49-50(80-56(68)38-20-8-14-26-44(38)74-32(2)62)52(82-58(70)40-22-10-16-28-46(40)76-34(4)64)54(84-60(72)42-24-12-18-30-48(42)78-36(6)66)53(83-59(71)41-23-11-17-29-47(41)77-35(5)65)51(49)81-57(69)39-21-9-15-27-45(39)75-33(3)63;1-32(55)69-42-16-6-11-37(21-42)50(60)67-30-48(75-53(63)40-14-9-19-45(24-40)72-35(4)58)28-65-26-47(74-52(62)39-13-8-18-44(23-39)71-34(3)57)27-66-29-49(76-54(64)41-15-10-20-46(25-41)73-36(5)59)31-68-51(61)38-12-7-17-43(22-38)70-33(2)56;1-27(52)63-37-21-11-6-16-32(37)46(57)62-26-42-43(69-47(58)33-17-7-12-22-38(33)64-28(2)53)44(70-48(59)34-18-8-13-23-39(34)65-29(3)54)45(71-49(60)35-19-9-14-24-40(35)66-30(4)55)51(68-42)72-50(61)36-20-10-15-25-41(36)67-31(5)56;1-52-32-21-11-6-16-27(32)41(47)57-26-37(58-42(48)28-17-7-12-22-33(28)53-2)38-39(59-43(49)29-18-8-13-23-34(29)54-3)40(60-44(50)30-19-9-14-24-35(30)55-4)46(61-38)62-45(51)31-20-10-15-25-36(31)56-5/h7-30,49-54H,1-6H3;6-25,47-49H,26-31H2,1-5H3;6-25,42-45,51H,26H2,1-5H3;6-25,37-40,46H,26H2,1-5H3 |
| InChIKey | RDXFQWOBZOHBEV-UHFFFAOYSA-N |
| XLogP | 24.82 |
| TPSA | 1056.17 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 83 |
| Rotatable Bonds | 76 |
| Heavy Atoms | 294 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4045.69 |
| LogP ≤ 5 | 24.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 83 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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