A1DET
Summary
| Name: | [(6aS,7R,13S,14S,15S,16R)-5-(acetyloxy)-8,14-dihydroxy-9-methoxy-4,10,17-trimethyl-6,7,12,13,14,16-hexahydro-2H,6aH-7,13-epimino[1,3]dioxolo[7,8]isoquinolino[3,2-b][3]benzazocin-16-yl]methyl (1R)-6-hydroxy-7-methoxy-1-(sulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate |
| Synonyms: | radiolytically cleaved trabectedin |
| Formula: | C39 H45 N3 O11 S |
| Formal charge: | 0 |
| Formula weight: | 763.853 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(6aS,7R,13S,14S,15S,16R)-5-(acetyloxy)-8,14-dihydroxy-9-methoxy-4,10,17-trimethyl-6,7,12,13,14,16-hexahydro-2H,6aH-7,13-epimino[1,3]dioxolo[7,8]isoquinolino[3,2-b][3]benzazocin-16-yl]methyl (1R)-6-hydroxy-7-methoxy-1-(sulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate |
| OpenEye OEToolkits | 3.1.0.0 | [(1~{R},2~{S},13~{R},15~{S},16~{S})-5-acetyloxy-21-methoxy-6,20,24-trimethyl-15,22-bis(oxidanyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.0^{2,14}.0^{4,12}.0^{7,11}.0^{18,23}]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (1~{R})-7-methoxy-6-oxidanyl-1-(sulfanylmethyl)-3,4-dihydro-2~{H}-isoquinoline-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1cc2CCNC(CS)(c2cc1OC)C(=O)OCC1c2c(CC3C4c5c(CC(N4C)C(O)N13)cc(C)c(OC)c5O)c(OC(C)=O)c(C)c1OCOc12 |
| InChI | InChI | 1.06 | InChI=1S/C39H45N3O11S/c1-17-9-21-10-25-37(46)42-24(31(41(25)4)29(21)32(45)33(17)49-6)12-22-30(36-35(51-16-52-36)18(2)34(22)53-19(3)43)26(42)14-50-38(47)39(15-54)23-13-28(48-5)27(44)11-20(23)7-8-40-39/h9,11,13,24-26,31,37,40,44-46,54H,7-8,10,12,14-16H2,1-6H3/t24-,25-,26-,31-,37-,39+/m0/s1 |
| InChIKey | InChI | 1.06 | VVADCRCKWHSDDT-ZKCCDLGJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2c(CCN[C@@]2(CS)C(=O)OC[C@@H]3N4[C@@H](O)[C@@H]5Cc6cc(C)c(OC)c(O)c6[C@H]([C@@H]4Cc7c(OC(C)=O)c(C)c8OCOc8c37)N5C)cc1O |
| SMILES | CACTVS | 3.385 | COc1cc2c(CCN[C]2(CS)C(=O)OC[CH]3N4[CH](O)[CH]5Cc6cc(C)c(OC)c(O)c6[CH]([CH]4Cc7c(OC(C)=O)c(C)c8OCOc8c37)N5C)cc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc2c(c(c1OC)O)[C@@H]3[C@@H]4Cc5c(c6c(c(c5OC(=O)C)C)OCO6)[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@]7(c8cc(c(cc8CCN7)O)OC)CS |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc2c(c(c1OC)O)C3C4Cc5c(c6c(c(c5OC(=O)C)C)OCO6)C(N4C(C(C2)N3C)O)COC(=O)C7(c8cc(c(cc8CCN7)O)OC)CS |
