化学式

CAS号

IUPAC Name

[(1S,2S,4S,7R,9S,10S,12R,15R,16S)-4,12-二乙酰-9-羟基-15-[(2R,3S)-2-羟基-5-甲基-3-[(2-甲基-2-基)oxycarbonylamino]hexanoyl]氧基-10,14,20,20-四甲基-11,18-二氧代-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-烯-2-基]苯甲酸 [(1S,2S,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

InChI

InChI=1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20,25-27,29-32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/t25-,26-,27+,29+,30+,31+,32?,34-,35-,42+,43-,44+/m0/s1

InChI Key

BWKDAMBGCPRVPI-FMWKWGOESA-N

Canonical SMILES

CC1=C2C(C(=O)C3(C(CC4C(C3C(C5(C2(C)C)C(C1OC(=O)C(C(CC(C)C)NC(=O)OC(C)(C)C)O)OC(=O)O5)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C

别名

• Ortataxel
• (3aS,4R,7R,8aS,9S,10aR,12aS,13S,13aS)-13-(benzoyloxy)-4-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-5-methylhexanoyl)oxy)-9-hydroxy-5,8a,14,14-tetramethyl-2,8-dioxo-3a,4,7,8,8a,9,10,10a,12,12a,12b,13-dodecahydro-6,13a-methanooxeto[2'',3'':5',6']benzo[1',2':4,5]cyclodeca[1,2-d][1,3]dioxole-7,12a-diyl diacetate
• 186348-23-2
• SCHEMBL10000719
• Q7104302