| SpectraBase Spectrum ID |
If1Ab9Yryhs |
| Name |
Baccatin III 13-O-acetate |
| Alternate Name(s) |
4,12,15-tris(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0(3,10).0(4,7)]heptadec-13-en-2-yl benzoate |
| CAS Registry Number |
76446-91-8 |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C33H40O12 |
| InChI |
InChI=1S/C33H40O12/c1-16-21(42-17(2)34)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,22(37)13-23-32(26,15-41-23)45-19(4)36)27(38)25(43-18(3)35)24(16)30(33,5)6/h8-12,21-23,25-26,28,37,40H,13-15H2,1-7H3/t21?,22?,23?,25-,26?,28?,31?,32?,33+/m1/s1 |
| InChIKey |
CIUIETSAKZWPII-TYZKBVFISA-N |
| Molecular Weight |
628.671 g/mol |
| SMILES |
OC1CC2OCC2(C2C([C@@]3(C(C([C@](C(C12C)=O)(OC(=O)C)[H])=C(C(OC(=O)C)C3)C)(C)C)O)OC(=O)c1ccccc1)OC(=O)C |
| SPLASH |
splash10-0a4i-0910000000-c601bb65c88e452e40d1 |
| Source of Spectrum |
J-46-1473-0 |
| Wiley ID |
1411990 |
