C173H141Cl3O40S5 — CID 159050052
[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-chlorobenzoyl)oxy]thiolan-2-yl]methyl 4-chlorobenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-bis(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate (PubChem CID 159050052) has the molecular formula C173H141Cl3O40S5 and a molecular weight of 3126.68 g/mol. Its IUPAC name is [(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-chlorobenzoyl)oxy]thiolan-2-yl]methyl 4-chlorobenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-bis(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate.
| Compound Name | [(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-chlorobenzoyl)oxy]thiolan-2-yl]methyl 4-chlorobenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-bis(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate |
|---|---|
| PubChem CID | 159050052 |
| Molecular Formula | C173H141Cl3O40S5 |
| Molecular Weight | 3126.68 g/mol |
| Exact Mass | 3122.67 |
| IUPAC Name | [(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-chlorobenzoyl)oxy]thiolan-2-yl]methyl 4-chlorobenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-bis(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate |
| SMILES | CC(=O)OC1S[C@@H](COC(=O)c2ccc(-c3ccccc3)cc2)[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1.CC(=O)OC1S[C@@H](COC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccc(C)cc1.CC(=O)OC1S[C@@H](COC(=O)c2ccc(Cl)cc2)[C@H](OC(=O)c2ccc(Cl)cc2)[C@H]1OC(=O)c1ccc(Cl)cc1.CC(=O)OC1S[C@@H](COC(=O)c2ccc3ccccc3c2)[C@H](OC(=O)c2ccc3ccccc3c2)[C@H]1OC(=O)c1ccc2ccccc2c1.CC(=O)OC1S[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 |
| InChI | InChI=1S/C46H36O8S.C40H30O8S.C31H30O8S.C28H21Cl3O8S.C28H24O8S/c1-30(47)52-46-42(54-45(50)39-27-21-36(22-28-39)33-15-9-4-10-16-33)41(53-44(49)38-25-19-35(20-26-38)32-13-7-3-8-14-32)40(55-46)29-51-43(48)37-23-17-34(18-24-37)31-11-5-2-6-12-31;1-24(41)46-40-36(48-39(44)33-19-16-27-10-4-7-13-30(27)22-33)35(47-38(43)32-18-15-26-9-3-6-12-29(26)21-32)34(49-40)23-45-37(42)31-17-14-25-8-2-5-11-28(25)20-31;1-18-5-11-22(12-6-18)28(33)36-17-25-26(38-29(34)23-13-7-19(2)8-14-23)27(31(40-25)37-21(4)32)39-30(35)24-15-9-20(3)10-16-24;1-15(32)37-28-24(39-27(35)18-6-12-21(31)13-7-18)23(38-26(34)17-4-10-20(30)11-5-17)22(40-28)14-36-25(33)16-2-8-19(29)9-3-16;1-18(29)34-28-24(36-27(32)21-15-9-4-10-16-21)23(35-26(31)20-13-7-3-8-14-20)22(37-28)17-33-25(30)19-11-5-2-6-12-19/h2-28,40-42,46H,29H2,1H3;2-22,34-36,40H,23H2,1H3;5-16,25-27,31H,17H2,1-4H3;2-13,22-24,28H,14H2,1H3;2-16,22-24,28H,17H2,1H3/t40-,41-,42+,46?;34-,35-,36+,40?;25-,26-,27+,31?;2*22-,23-,24+,28?/m00000/s1 |
| InChIKey | JXDNAILWZSNSHS-LKWSWZCISA-N |
| XLogP | 32.84 |
| TPSA | 526.00 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 221 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3126.68 |
| LogP ≤ 5 | 32.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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