C163H131Cl3O35S5 — CID 159754149
[(2S,3S,4S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate;[(2S,3S,4S)-3,4-dibenzoyloxy-5-hydroxythiolan-2-yl]methyl benzoate;[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate (PubChem CID 159754149) has the molecular formula C163H131Cl3O35S5 and a molecular weight of 2916.50 g/mol. Its IUPAC name is [(2S,3S,4S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate;[(2S,3S,4S)-3,4-dibenzoyloxy-5-hydroxythiolan-2-yl]methyl benzoate;[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate.
| Compound Name | [(2S,3S,4S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate;[(2S,3S,4S)-3,4-dibenzoyloxy-5-hydroxythiolan-2-yl]methyl benzoate;[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate |
|---|---|
| PubChem CID | 159754149 |
| Molecular Formula | C163H131Cl3O35S5 |
| Molecular Weight | 2916.50 g/mol |
| Exact Mass | 2912.61 |
| IUPAC Name | [(2S,3S,4S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate;[(2S,3S,4S)-3,4-dibenzoyloxy-5-hydroxythiolan-2-yl]methyl benzoate;[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate |
| SMILES | Cc1ccc(C(=O)OC[C@@H]2SC(O)[C@@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1.O=C(OC[C@@H]1SC(O)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]1OC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.O=C(OC[C@@H]1SC(O)[C@@H](OC(=O)c2ccc(Cl)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(OC[C@@H]1SC(O)[C@@H](OC(=O)c2ccc3ccccc3c2)[C@@H]1OC(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1.O=C(OC[C@@H]1SC(O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C44H34O7S.C38H28O7S.C29H28O7S.C26H19Cl3O7S.C26H22O7S/c45-41(35-22-16-32(17-23-35)29-10-4-1-5-11-29)49-28-38-39(50-42(46)36-24-18-33(19-25-36)30-12-6-2-7-13-30)40(44(48)52-38)51-43(47)37-26-20-34(21-27-37)31-14-8-3-9-15-31;39-35(29-16-13-23-7-1-4-10-26(23)19-29)43-22-32-33(44-36(40)30-17-14-24-8-2-5-11-27(24)20-30)34(38(42)46-32)45-37(41)31-18-15-25-9-3-6-12-28(25)21-31;1-17-4-10-20(11-5-17)26(30)34-16-23-24(35-27(31)21-12-6-18(2)7-13-21)25(29(33)37-23)36-28(32)22-14-8-19(3)9-15-22;27-17-7-1-14(2-8-17)23(30)34-13-20-21(35-24(31)15-3-9-18(28)10-4-15)22(26(33)37-20)36-25(32)16-5-11-19(29)12-6-16;27-23(17-10-4-1-5-11-17)31-16-20-21(32-24(28)18-12-6-2-7-13-18)22(26(30)34-20)33-25(29)19-14-8-3-9-15-19/h1-27,38-40,44,48H,28H2;1-21,32-34,38,42H,22H2;4-15,23-25,29,33H,16H2,1-3H3;1-12,20-22,26,33H,13H2;1-15,20-22,26,30H,16H2/t38-,39+,40-,44?;32-,33+,34-,38?;23-,24+,25-,29?;2*20-,21+,22-,26?/m00000/s1 |
| InChIKey | NEAPBDFYAKQEHE-BWAZGWCESA-N |
| XLogP | 29.99 |
| TPSA | 495.65 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 206 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2916.50 |
| LogP ≤ 5 | 29.99 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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