C205H242N8O42 — CID 159294063
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;tris(tritiooxymethane) (PubChem CID 159294063) has the molecular formula C205H242N8O42 and a molecular weight of 3499.25 g/mol. Its IUPAC name is [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;tris(tritiooxymethane).
| Compound Name | [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;tris(tritiooxymethane) |
|---|---|
| PubChem CID | 159294063 |
| Molecular Formula | C205H242N8O42 |
| Molecular Weight | 3499.25 g/mol |
| Exact Mass | 3496.75 |
| IUPAC Name | [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;tris(tritiooxymethane) |
| SMILES | COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(C)=O)CN2C(=O)CCCCCCC(=O)C(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)/N=C(\C)C2=C(O)CC(C)(C)CC2=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(C)=O)CN2C(=O)CCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21.[2H]C[C@@H]1C[C@@H](OC(=O)CCC(=O)O)CN1C(=O)OCC1c2ccccc2-c2ccccc21.[2H]C[C@@H]1C[C@@H](OC(=O)CCC(C)=O)CN1C(=O)OCC1c2ccccc2-c2ccccc21.[2H]C[C@H]1CC[C@H](OC(=O)CCC(C)=O)C1.[3H]OC.[3H]OC.[3H]OC |
| InChI | InChI=1S/C69H81N3O12.C52H56N2O9.C25H27NO5.C24H25NO6.C21H23NO4.C11H18O3.3CH4O/c1-46(73)29-38-65(78)84-54-40-51(44-83-69(48-20-10-9-11-21-48,49-30-34-52(80-5)35-31-49)50-32-36-53(81-6)37-33-50)72(43-54)64(77)28-13-8-7-12-27-61(74)60(71-47(2)66-62(75)41-68(3,4)42-63(66)76)26-18-19-39-70-67(79)82-45-59-57-24-16-14-22-55(57)56-23-15-17-25-58(56)59;1-36(55)21-30-50(57)63-43-32-40(34-62-52(37-14-6-4-7-15-37,38-22-26-41(59-2)27-23-38)39-24-28-42(60-3)29-25-39)54(33-43)49(56)20-8-5-13-31-53-51(58)61-35-48-46-18-11-9-16-44(46)45-17-10-12-19-47(45)48;1-16-13-18(31-24(28)12-11-17(2)27)14-26(16)25(29)30-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23;1-15-12-16(31-23(28)11-10-22(26)27)13-25(15)24(29)30-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21;23-20(24)12-2-1-7-13-22-21(25)26-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19;1-8-3-5-10(7-8)14-11(13)6-4-9(2)12;3*1-2/h9-11,14-17,20-25,30-37,51,54,59-60,75H,7-8,12-13,18-19,26-29,38-45H2,1-6H3,(H,70,79);4,6-7,9-12,14-19,22-29,40,43,48H,5,8,13,20-21,30-35H2,1-3H3,(H,53,58);3-10,16,18,23H,11-15H2,1-2H3;2-9,15-16,21H,10-14H2,1H3,(H,26,27);3-6,8-11,19H,1-2,7,12-14H2,(H,22,25)(H,23,24);8,10H,3-7H2,1-2H3;3*2H,1H3/b71-47+;;;;;;;;/t51-,54+,60?;40-,43+;16-,18-;15-,16-;;8-,10-;;;/m0011.0.../s1/i;;2*1D;;1D;3*2T |
| InChIKey | CGRJWDOTSHPFHK-PAURMNJDSA-N |
| XLogP | 34.74 |
| TPSA | 671.87 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 76 |
| Heavy Atoms | 255 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3499.25 |
| LogP ≤ 5 | 34.74 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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