A1B32
Summary
| Name: | Afidopyropen |
| Formula: | C33 H39 N O9 |
| Formal charge: | 0 |
| Formula weight: | 593.664 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(3S,4R,4aS,6S,6aS,9M,12R,12aS,12bS)-3-[(cyclopropanecarbonyl)oxy]-6,12-dihydroxy-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-4-yl]methyl cyclopropanecarboxylate |
| OpenEye OEToolkits | 3.1.0.0 | [(1~{S},2~{S},5~{S},6~{R},7~{S},9~{S},10~{S},18~{R})-5-cyclopropylcarbonyloxy-2,6,10-trimethyl-9,18-bis(oxidanyl)-16-oxidanylidene-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.0^{2,7}.0^{12,17}]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1OC(=CC=2OC3(C)C(O)CC4C(C)(COC(=O)C5CC5)C(CCC4(C)C3C(O)C=21)OC(=O)C1CC1)c1cccnc1 |
| InChI | InChI | 1.06 | InChI=1S/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3/t22-,23-,24-,26-,27+,31-,32-,33+/m0/s1 |
| InChIKey | InChI | 1.06 | LRZWFURXIMFONG-DMXQBELCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CC[C@H](OC(=O)C3CC3)[C@@](C)(COC(=O)C4CC4)[C@H]1C[C@H](O)[C@@]5(C)OC6=C([C@H](O)[C@H]25)C(=O)OC(=C6)c7cccnc7 |
| SMILES | CACTVS | 3.385 | C[C]12CC[CH](OC(=O)C3CC3)[C](C)(COC(=O)C4CC4)[CH]1C[CH](O)[C]5(C)OC6=C([CH](O)[CH]25)C(=O)OC(=C6)c7cccnc7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@]12CC[C@@H]([C@@]([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)c5cccnc5)O)C)O)(C)COC(=O)C6CC6)OC(=O)C7CC7 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC12CCC(C(C1CC(C3(C2C(C4=C(O3)C=C(OC4=O)c5cccnc5)O)C)O)(C)COC(=O)C6CC6)OC(=O)C7CC7 |
