C215H271N8NaO43 — CID 157098842
sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,11-dioxoundecanoic acid;bis(1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione);methanolate;4-methoxy-4-oxobutanoic acid;methyl 11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,11-dioxoundecanoate;molecular hydrogen (PubChem CID 157098842) has the molecular formula C215H271N8NaO43 and a molecular weight of 3678.54 g/mol. Its IUPAC name is sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,11-dioxoundecanoic acid;bis(1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione);methanolate;4-methoxy-4-oxobutanoic acid;methyl 11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,11-dioxoundecanoate;molecular hydrogen.
| Compound Name | sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,11-dioxoundecanoic acid;bis(1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione);methanolate;4-methoxy-4-oxobutanoic acid;methyl 11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,11-dioxoundecanoate;molecular hydrogen |
|---|---|
| PubChem CID | 157098842 |
| Molecular Formula | C215H271N8NaO43 |
| Molecular Weight | 3678.54 g/mol |
| Exact Mass | 3675.92 |
| IUPAC Name | sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,11-dioxoundecanoic acid;bis(1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione);methanolate;4-methoxy-4-oxobutanoic acid;methyl 11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,11-dioxoundecanoate;molecular hydrogen |
| SMILES | COC(=O)CCC(=O)CCCCCCC(=O)N1C[C@H](O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.COC(=O)CCC(=O)O.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.C[O-].[H][H].[Na+] |
| InChI | InChI=1S/C38H47NO8.C37H45NO8.2C35H43NO6.2C32H40N2O5.C5H8O4.CH3O.Na.H2/c1-44-34-20-15-29(16-21-34)38(28-11-7-6-8-12-28,30-17-22-35(45-2)23-18-30)47-27-31-25-33(41)26-39(31)36(42)14-10-5-4-9-13-32(40)19-24-37(43)46-3;1-44-33-19-14-28(15-20-33)37(27-10-6-5-7-11-27,29-16-21-34(45-2)22-17-29)46-26-30-24-32(40)25-38(30)35(41)13-9-4-3-8-12-31(39)18-23-36(42)43;2*1-26(37)11-7-4-5-10-14-34(39)36-24-31(38)23-30(36)25-42-35(27-12-8-6-9-13-27,28-15-19-32(40-2)20-16-28)29-17-21-33(41-3)22-18-29;2*1-37-29-16-12-25(13-17-29)32(24-9-5-3-6-10-24,26-14-18-30(38-2)19-15-26)39-23-27-21-28(35)22-34(27)31(36)11-7-4-8-20-33;1-9-5(8)3-2-4(6)7;1-2;;/h6-8,11-12,15-18,20-23,31,33,41H,4-5,9-10,13-14,19,24-27H2,1-3H3;5-7,10-11,14-17,19-22,30,32,40H,3-4,8-9,12-13,18,23-26H2,1-2H3,(H,42,43);2*6,8-9,12-13,15-22,30-31,38H,4-5,7,10-11,14,23-25H2,1-3H3;2*3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3;2-3H2,1H3,(H,6,7);1H3;;1H/q;;;;;;;-1;+1;/t31-,33+;30-,32+;2*30-,31+;2*27-,28+;;;;/m000000..../s1 |
| InChIKey | AFNIJUZMGLLMAD-RHJYWLLYSA-N |
| XLogP | 28.63 |
| TPSA | 679.96 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 95 |
| Heavy Atoms | 267 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3678.54 |
| LogP ≤ 5 | 28.63 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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