Basic Information |
|
| Product Name： | BACCATIN III |
| CAS： | 27548-93-2 |
| English Synonyms： | BACCATINE III ; (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-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-7,11-METHANO-5H-CYCLODECA[3,4]BENZ[1,2-B]OXET-5-ONE ; BACCATIN III ; (2ALPHA,5BETA,7BETA,10BETA,13ALPHA)-4,10-BIS(ACETYLOXY)-1,7,13-TRIHYDROXY-9-OXO-5,20-EPOXYTAX-11-EN-2-YL BENZOATE |
| MDL Number.： | MFCD00153921 |
| H bond acceptor： | 11 |
| H bond donor： | 3 |
| Smile： | CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)c5ccccc5)(CO4)OC(=O)C)O)C)OC(=O)C |
| 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： | InChIKey=OVMSOCFBDVBLFW-VHLOTGQHSA-N |
Property |
|
| Melting Point： | 229-234℃/229-234℃ |
| Comments： | APPLICATION: PRECURSOR TO PACLITAXEL ASSAY METHOD: HPLC OTHER NOTES: TANDEM MASS SPECTROMETRY DATA INDEPENDENTLY GENERATED BY SCRIPPS CENTER FOR METABOLOMICS IS AVAILABLE TO VIEW OR DOWNLOAD IN PDF. B8154.PDF TESTED METABOLITES ARE FEATURED ON SCRIPPS CENTER FOR METABOLOMICS METLIN METABOLITE DATABASE. TO LEARN MORE, VISIT SIGMA.COM/METLIN STORAGE TEMPERATURE: 2-8 DEG C UNSPSC: 12352100 WGK: 3 |
Safety information |
|
| Symbol： |
GHS07
GHS08
|
| Signal word： | Danger |
| Hazard statements： | H315-H319-H335-H350 |
| Precautionary statements： | P201-P261-P305 + P351 + P338-P308 + P313 |
| hazard symbol： | T |
| Risk Code： | R:45-46-22-36/37/38 |
| Safe Code： | S:53-22-26-36/37/39-45 |
| WGK Germany： | 3 |
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