A1D55
Summary
| Name: | (5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Formula: | C31 H28 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 540.563 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H28N2O7/c1-35-25-10-17(11-26(36-2)30(25)37-3)27-19-12-23-24(40-15-39-23)13-20(19)29(21-14-38-31(34)28(21)27)33-18-6-7-22-16(9-18)5-4-8-32-22/h4-13,21,27-29,33H,14-15H2,1-3H3/t21-,27+,28-,29+/m0/s1 |
| InChIKey | InChI | 1.06 | CKAQZFBCKGLIQY-MHTDFPPDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4ccc5ncccc5c4)c6cc7OCOc7cc26 |
| SMILES | CACTVS | 3.385 | COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](COC3=O)[CH](Nc4ccc5ncccc5c4)c6cc7OCOc7cc26 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)Nc6ccc7c(c6)cccn7)OCO4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)Nc6ccc7c(c6)cccn7)OCO4 |
