10-deacetylbaccatin III

Chemical Formula:

C₂₉H₃₆O₁₀

Molecular Weight:

544.597 Daltons

Monoisotopic Mass:

544.2308473766 Daltons

SMILES:

CC3(C(O)CC2(O)(C(OC(C1(C=CC=CC=1))=O)[CH]4(C(C)(C(=O)C(O)C(C(C)(C)2)=3)C(O)CC5(OCC(OC(=O)C)45))))

InChI:

1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

InChIKey:

YWLXLRUDGLRYDR-ZHPRIASZSA-N

Databases

MetaCyc: 10-DEACETYLBACCATIN-III

ChemSpider: 135935

PubChem (CID): 154272

ChEBI: 18193

KEGG: C11700

Seed: cpd08510

MetaNetX: MNXM1702