SM8
Summary
| Name: | SIMOCYCLINONE D8 |
| Formula: | C46 H42 Cl N O18 |
| Formal charge: | 0 |
| Formula weight: | 932.275 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R)-4-O-acetyl-1,5-anhydro-3-O-{(2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxo-2H-chromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoyl}-2,6-dideoxy-1-[(4aR,6S,6aS,7S,12aS,12bR)-4a,6,7,8,12b-pentahydroxy-3-methyl-1,12-dioxo-1,4,4a,5,6,7,12,12b-octahydro-6a,12a-epoxytetraphen-9-yl]-D-arabino-hexitol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc2c(O)ccc1C(O)=C(C(=O)Oc12)NC(=O)\C=C\C=C\C=C\C=C\C(=O)OC3CC(OC(C)C3OC(=O)C)c8ccc7C(=O)C56OC6(C(O)CC4(O)CC(=CC(=O)C45O)C)C(O)c7c8O |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@H]1O[C@H](C[C@@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)NC2=C(O)c3ccc(O)c(Cl)c3OC2=O)[C@@H]1OC(C)=O)c4ccc5C(=O)[C@@]67O[C@@]6([C@@H](O)C[C@]8(O)CC(=CC(=O)[C@]78O)C)[C@@H](O)c5c4O |
| SMILES | CACTVS | 3.352 | C[CH]1O[CH](C[CH](OC(=O)C=CC=CC=CC=CC(=O)NC2=C(O)c3ccc(O)c(Cl)c3OC2=O)[CH]1OC(C)=O)c4ccc5C(=O)[C]67O[C]6([CH](O)C[C]8(O)CC(=CC(=O)[C]78O)C)[CH](O)c5c4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)c2ccc3c(c2O)[C@@H]([C@@]45[C@H](C[C@@]6(CC(=CC(=O)[C@@]6([C@]4(C3=O)O5)O)C)O)O)O)OC(=O)\C=C\C=C\C=C\C=C\C(=O)NC7=C(c8ccc(c(c8OC7=O)Cl)O)O)OC(=O)C |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC1C(C(CC(O1)c2ccc3c(c2O)C(C45C(CC6(CC(=CC(=O)C6(C4(C3=O)O5)O)C)O)O)O)OC(=O)C=CC=CC=CC=CC(=O)NC7=C(c8ccc(c(c8OC7=O)Cl)O)O)OC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,41,50,52,55-56,58,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4+,7-5+,10-8+,11-9+/t21-,27-,28-,30+,38-,41+,43-,44+,45-,46-/m1/s1 |
| InChIKey | InChI | 1.03 | PLEGMCYXNQPJNV-VHSVXIAXSA-N |
