C201H300N2O45 — CID 159688861
2-[2-[bis[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl-[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2,3,4,5-tetrakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]pentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (PubChem CID 159688861) has the molecular formula C201H300N2O45 and a molecular weight of 3464.58 g/mol. Its IUPAC name is 2-[2-[bis[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl-[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2,3,4,5-tetrakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]pentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.
| Compound Name | 2-[2-[bis[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl-[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2,3,4,5-tetrakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]pentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate |
|---|---|
| PubChem CID | 159688861 |
| Molecular Formula | C201H300N2O45 |
| Molecular Weight | 3464.58 g/mol |
| Exact Mass | 3462.12 |
| IUPAC Name | 2-[2-[bis[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl-[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2,3,4,5-tetrakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]pentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate |
| SMILES | CC(C)(C)OC(=O)Oc1c(C(C)(C)C)cc(CCC(=O)OCC(OC(=O)CCc2cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)C(OC(=O)CCc2cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)C(COC(=O)CCc2cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)OC(=O)CCc2cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C.Cc1cc(CCC(=O)OCCN(CCOC(=O)CCc2cc(C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)CCN(CCOC(=O)CCc2cc(C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)CCOC(=O)CCc2cc(C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)cc(C(C)(C)C)c1OC(=O)OC(C)(C)C |
| InChI | InChI=1S/C115H172O25.C86H128N2O20/c1-101(2,3)73-56-68(57-74(102(4,5)6)90(73)131-96(121)136-111(31,32)33)46-51-85(116)126-66-83(128-87(118)53-48-70-60-77(105(13,14)15)92(78(61-70)106(16,17)18)133-98(123)138-113(37,38)39)95(130-89(120)55-50-72-64-81(109(25,26)27)94(82(65-72)110(28,29)30)135-100(125)140-115(43,44)45)84(129-88(119)54-49-71-62-79(107(19,20)21)93(80(63-71)108(22,23)24)134-99(124)139-114(40,41)42)67-127-86(117)52-47-69-58-75(103(7,8)9)91(76(59-69)104(10,11)12)132-97(122)137-112(34,35)36;1-55-47-59(51-63(79(5,6)7)71(55)101-75(93)105-83(17,18)19)29-33-67(89)97-43-39-87(40-44-98-68(90)34-30-60-48-56(2)72(64(52-60)80(8,9)10)102-76(94)106-84(20,21)22)37-38-88(41-45-99-69(91)35-31-61-49-57(3)73(65(53-61)81(11,12)13)103-77(95)107-85(23,24)25)42-46-100-70(92)36-32-62-50-58(4)74(66(54-62)82(14,15)16)104-78(96)108-86(26,27)28/h56-65,83-84,95H,46-55,66-67H2,1-45H3;47-54H,29-46H2,1-28H3 |
| InChIKey | MWDRERNNHJAACA-UHFFFAOYSA-N |
| XLogP | 45.49 |
| TPSA | 562.95 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 60 |
| Heavy Atoms | 248 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3464.58 |
| LogP ≤ 5 | 45.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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