taxol
Chemical Formula:
C47H51NO14
Molecular Weight:
853.918 Daltons
Monoisotopic Mass:
853.3309553517 Daltons
SMILES:
CC5(C(OC(=O)C(O)C(NC(=O)C1(C=CC=CC=1))C2(=CC=CC=C2))CC4(O)(C(OC(=O)C3(C=CC=CC=3))[CH]6(C(C)(C(=O)C(OC(C)=O)C(C(C)(C)4)=5)C(O)CC7(OCC(OC(=O)C)67))))
InChI:
1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
InChIKey:
Synonyms
- paclitaxel
Databases
MetaCyc:
CPD-8718
KEGG:
D00491
MetaboLights:
MTBLC45863
HMDB:
HMDB15360
DRUGBANK:
DB01229
ChemSpider:
10368587
ChEBI:
45863
PubChem (CID):
36314
Reactome:
211906
Seed:
cpd04580
MetaNetX:
MNXM162590