A1H1O
Summary
| Name: | (1R,5S,9S,16R,20R,24S,28S,35R)-22-(Dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaen-3-ol |
| Formula: | C42 H31 O5 P |
| Formal charge: | 0 |
| Formula weight: | 646.666 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C42H31O5P/c43-41-37-33-15-35(31-13-27-23-9-21(25(27)11-29(31)33)17-5-1-3-7-19(17)23)39(37)42(47-48(44,45)46)40-36-16-34(38(40)41)30-12-26-22-10-24(28(26)14-32(30)36)20-8-4-2-6-18(20)22/h1-8,11-14,21-24,33-36,43H,9-10,15-16H2,(H2,44,45,46)/t21-,22+,23+,24-,33-,34+,35+,36- |
| InChIKey | InChI | 1.06 | HFERXAIYEUEWDE-FCODNRGNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1c2[C@H]3C[C@H](c4cc5[C@@H]6C[C@@H](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[C@H]9C[C@H](c%10cc%11[C@@H]%12C[C@@H](c%13ccccc%12%13)c%11cc9%10)c18 |
| SMILES | CACTVS | 3.385 | Oc1c2[CH]3C[CH](c4cc5[CH]6C[CH](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[CH]9C[CH](c%10cc%11[CH]%12C[CH](c%13ccccc%12%13)c%11cc9%10)c18 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)[C@H]3C[C@@H]2c4c3cc5c(c4)[C@@H]6C[C@H]5c7c6c(c8c(c7O)[C@H]9C[C@@H]8c1c9cc2c(c1)[C@@H]1C[C@H]2c2c1cccc2)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C3CC2c4c3cc5c(c4)C6CC5c7c6c(c8c(c7O)C9CC8c1c9cc2c(c1)C1CC2c2c1cccc2)OP(=O)(O)O |
