1Identification
【Name】
替尼泊苷
【CAS】
【MDL】
MFCD00866516
【中文同义词】
【EnglishSynonyms】
[5R-[5ALPHA,5ABETA,8AALPHA,9BETA(R*)]]-5,8,8A,9-TETRAHYDRO-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-9-[[4,6-O-(2-THIENYLMETHYLENE)-BETA-D-GLUCOPYRANOSYL]OXY]-FURO[3',4':6,7]NAPHTHO[2,3-D]-1,3-DIOXOL-6(5AH)-ONE
FURO[3',4':6,7]NAPHTHO[2,3-D]-1,3-DIOXOL-6(5AH)-ONE, 5,8,8A,9-TETRAHYDRO-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-9-[[4,6-O-[(R)-2-THIENYLMETHYLENE]-B-D-GLUCOPYRANOSYL]OXY]-, (5R,5AR,8AR,9S)-
【pro_formula】
C32 H32 O13 S
【pro_molWeight】
656.658
【Inchi】
InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1
【InChIKey】
InChIKey=NRUKOCRGYNPUPR-QBPJDGROSA-N
【SMILES】
COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)CO[C@H](O7)c8cccs8)O)O)OCO4
【MOL File】
2ChemicalProperties
【ComputedProperties】
pro_donors:3
pro_acceptors:13
XLogP3:1.0
Bulk/Fine:FB
3MaterialMSDS
4CMLFile
替尼泊苷.cml