| SpectraBase Compound ID | KMg3jnSdIYJ |
|---|---|
| InChI | InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19?,20?,21?,23?,24?,26?,29?,30?,31-/m0/s1 |
| InChIKey | OVMSOCFBDVBLFW-ZXLQWHHVSA-N |
| Mol Weight | 586.6 g/mol |
| Molecular Formula | C31H38O11 |
| Exact Mass | 586.241412 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | La1byfFdIqy |
|---|---|
| Name | Baccatin III |
| CAS Registry Number | 27548-93-2 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C31H38O11 |
| InChI | InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19?,20?,21?,23?,24?,26?,29?,30?,31-/m0/s1 |
| InChIKey | OVMSOCFBDVBLFW-ZXLQWHHVSA-N |
| Molecular Weight | 586.634 g/mol |
| SMILES | OC1CC2C(C3C([C@]4(CC(C(=C(C(C(C13C)=O)OC(C)=O)C4(C)C)C)O)O)OC(=O)c1ccccc1)(OC(C)=O)CO2 |
| SPLASH | splash10-0a4i-4900010000-fd2cc1d0c25aa1d648f0 |
| Source of Spectrum | J-46-1473-0 |
| Synonyms | 7,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))- NSC 330753 |
| Wiley ID | 1409033 |