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Substance Name: 3-O-(beta-D-Glucopyranosyl-(1''-6')-2'-acetamido-2'-deoxy-beta-D-glucopyranosyl)olean-12-en-28-oic acid
RN: 122881-68-9
InChIKey: DGJYXRGKFXEUEM-UHFFFAOYSA-N

Molecular Formula

  • C44-H71-N-O13

Molecular Weight

  • 822.039
 
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Names and Synonyms

  • 3-O-(beta-D-Glucopyranosyl-(1''-6')-2'-acetamido-2'-deoxy-beta-D-glucopyranosyl)olean-12-en-28-oic acid

Registry Numbers

CAS Registry Number

  • 122881-68-9

System Generated Number

  • 0122881689

Structure Descriptors

InChI

1S/C44H71NO13/c1-22(47)45-30-33(50)32(49)26(21-55-37-35(52)34(51)31(48)25(20-46)56-37)57-36(30)58-29-12-13-41(6)27(40(29,4)5)11-14-43(8)28(41)10-9-23-24-19-39(2,3)15-17-44(24,38(53)54)18-16-42(23,43)7/h9,24-37,46,48-52H,10-21H2,1-8H3,(H,45,47)(H,53,54)

InChIKey

DGJYXRGKFXEUEM-UHFFFAOYSA-N

Smiles

O1[C@@H](O[C@@H]2C([C@@H]3CC[C@@]4(C)[C@@]5(C)CC[C@@]6(C(O)=O)CCC(C)(C)C[C@@H]6C5=CC[C@@H]4[C@@]3(CC2)C)(C)C)[C@@H]([C@@H](O)[C@@H](O)[C@@H]1CO[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O)NC(C)=O