762287-69-4
B-D-GLUCOPYRANOSIDE, 4-METHYLPHENYL 1-THIO-6-O-(TRIPHENYLMETHYL)-, TRIBENZOATE
Name
B-D-GLUCOPYRANOSIDE, 4-METHYLPHENYL 1-THIO-6-O-(TRIPHENYLMETHYL)-, TRIBENZOATE
Formula
C53H44O8S
MolWeight
840.989
1Identification
【Name】
B-D-GLUCOPYRANOSIDE, 4-METHYLPHENYL 1-THIO-6-O-(TRIPHENYLMETHYL)-, TRIBENZOATE
【CAS】
【MDL】
MFCD13182579
【English Synonyms】
【Formula】
C53H44O8S
【MolWeight】
840.989
【Inchi】
InChI=1S/C53H44O8S/c1-37-32-34-44(35-33-37)62-52-48(61-51(56)40-24-12-4-13-25-40)47(60-50(55)39-22-10-3-11-23-39)46(59-49(54)38-20-8-2-9-21-38)45(58-52)36-57-53(41-26-14-5-15-27-41,42-28-16-6-17-29-42)43-30-18-7-19-31-43/h2-35,45-48,52H,36H2,1H3/t45-,46-,47+,48-,52+/m1/s1
【InChIKey】
InChIKey=QQXZFEXHXJVZLA-YJUUNVHPSA-N
【SMILES】
CC1=CC=C(S[C@@H]2O[C@H](COC(C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)[C@@H](OC(=O)C3=CC=CC=C3)[C@H](OC(=O)C3=CC=CC=C3)[C@H]2OC(=O)C2=CC=CC=C2)C=C1
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:8
XLogP3:11.094
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
B-D-GLUCOPYRANOSIDE, 4-METHYLPHENYL 1-THIO-6-O-(TRIPHENYLMETHYL)-, TRIBENZOATE.cml
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