7T8
Summary
| Name: | (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-[(acetyloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-3,6-diyl diacetate |
| Formula: | C31 H37 N O10 |
| Formal charge: | 0 |
| Formula weight: | 583.626 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-[(acetyloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-3,6-diyl diacetate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)OC=4C=C(OC(=O)C=4C(O)C32)c2cccnc2)C1(C)COC(C)=O |
| InChI | InChI | 1.03 | InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1 |
| InChIKey | InChI | 1.03 | PMMQOFWSZRQWEV-RVTXXDJVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)[C@@]3(C)OC4=C([C@H](O)[C@H]23)C(=O)OC(=C4)c5cccnc5)OC(C)=O |
| SMILES | CACTVS | 3.385 | CC(=O)OC[C]1(C)[CH](CC[C]2(C)[CH]1C[CH](OC(C)=O)[C]3(C)OC4=C([CH](O)[CH]23)C(=O)OC(=C4)c5cccnc5)OC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)c5cccnc5)O)C)OC(=O)C)C)OC(=O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)OCC1(C(CCC2(C1CC(C3(C2C(C4=C(O3)C=C(OC4=O)c5cccnc5)O)C)OC(=O)C)C)OC(=O)C)C |
