| SpectraBase Compound ID | BGr7ytmUT4A |
|---|---|
| InChI | InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29?,30?,31?,33?,34?,35?,36?,38?,43?,44?,45-/m0/s1 |
| InChIKey | DBXFAPJCZABTDR-RJKYTUHPSA-N |
| Mol Weight | 831.9 g/mol |
| Molecular Formula | C45H53NO14 |
| Exact Mass | 831.346605 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | HtiMbegPlTz |
|---|---|
| Name | Cephalomannine |
| CAS Registry Number | 71610-00-9 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C45H53NO14 |
| InChI | InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29?,30?,31?,33?,34?,35?,36?,38?,43?,44?,45-/m0/s1 |
| InChIKey | DBXFAPJCZABTDR-RJKYTUHPSA-N |
| Molecular Weight | 831.912 g/mol |
| SMILES | OC1CC2C(C3C([C@]4(CC(OC(C(C(NC(=O)\C(=C\C)C)c5ccccc5)O)=O)C(=C(C(C(C13C)=O)OC(C)=O)C4(C)C)C)O)OC(=O)c1ccccc1)(OC(C)=O)CO2 |
| SPLASH | splash10-0a4l-9810000000-0e4b63a3f96e3995798f |
| Source of Spectrum | J-46-1473-0 |
| Synonyms | Taxol B NSC 318735 |
| Wiley ID | 1417538 |