Thalidasine
(3S,22S)-10,11,15,16,27-pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaene
Also Known As: Thalidasine|Thalidasin|Thalidazine|O-Methylthalfetidine|(-)-Thalidasine|Thalfetidine, O-methyl-|KST-1A2531|KST-1A2532|TN9106|6,6',7,7',12-Pentamethoxy-2,2'-dimethylthalidasan|Thalidasan, 6,6',7,7',12-pentamethoxy-2,2'-dimethyl-|6,6',7,7',12-Pentamethoxy-2,2'-dimethyl-thalidasan|(3s,22s)-10,11,15,16,27-pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(32),7,9,11,14(36),15,17,24(35),25,27,30,33-dodecaene(non-preferred name)|(3S,22S)-10,11,15,16,27-pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaene|6,6 ,7,7 ,12-Pentamethoxy-2,2 -dimethylthalidasan|(22S)-10,11,15,16,27-Pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.1~14,18~.1~24,28~.0~3,8~.0~7,12~.0~22,36~]hexatriaconta-1(32),7,9,11,14(36),15,17,24(35),25,27,30,33-dodecaene|(3S,22S)-10,11,15,16,27-pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo(28.2.2.114,18.124,28.03,8.07,12.022,36)hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaene|(3S,22S)-10,11,15,16,27-pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(32),7(12),8,10,14(36),15,17,24,26,28(35),30,33-dodecaene|10,11,15,16,27-Pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(32),7(12),8,10,14(36),15,17,24(35),25,27,30,33-dodecaene
| Molecular Formula | C39H44N2O7 |
|---|---|
| Molecular Weight | 652.3149 g/mol |
| LogP | 6.4 |
| Topological Polar Surface Area | 71.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Exact Mass | 652.3149 |
| Monoisotopic Mass | 652.3149 |
| Heavy Atoms | 48 |
| Complexity | 1030.0 |
Chemical Identifiers
| CAS Number | 20174-62-3 |
|---|---|
| SMILES | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC |
| InChIKey | SVQMVSCWYACSCP-KYJUHHDHSA-N |
Product Overview
Thalidasine (CAS 20174-62-3), with molecular formula C39H44N2O7 and molecular weight 652.3149 g/mol. IUPAC: (3S,22S)-10,11,15,16,27-pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaene.
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