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Substance Name: Aesculuside B
RN: 26339-92-4
InChIKey: TWYGNCHWUKMUKE-RRVIALJDSA-N

Molecular Formula

  • C48-H78-O22

Molecular Weight

  • 1007.1222
 
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Names and Synonyms

Results Name

  • Aesculuside B

Synonym

  • Aesculuside B

Systematic Name

  • beta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-16,21,22,23,28-pentahydroxyolean-12-en-3-yl O-beta-D-glucopyranosyl-(1,2)-O-(beta-D-glucopyranosyl-(1-4))-

Registry Numbers

CAS Registry Number

  • 26339-92-4

System Generated Number

  • 0026339924

Structure Descriptors

InChI

1S/C48H78O22/c1-43(2)13-20-19-7-8-24-44(3)11-10-26(45(4,17-51)23(44)9-12-46(24,5)47(19,6)14-25(53)48(20,18-52)38(62)37(43)61)67-42-35(69-41-32(59)30(57)28(55)22(16-50)66-41)33(60)34(36(70-42)39(63)64)68-40-31(58)29(56)27(54)21(15-49)65-40/h7,20-38,40-42,49-62H,8-18H2,1-6H3,(H,63,64)/t20?,21?,22?,23-,24-,25-,26?,27-,28-,29?,30?,31-,32-,33+,34?,35?,36+,37?,38+,40?,41?,42-,44?,45-,46?,47-,48?/m1/s1

InChIKey

TWYGNCHWUKMUKE-RRVIALJDSA-N

Smiles

CC1(C)CC2C3=CC[C@@H]4C5(C)CCC(O[C@@H]6O[C@@H](C(OC7OC(CO)[C@@H](O)C(O)[C@H]7O)[C@H](O)C6OC8OC(CO)[C@@H](O)C(O)[C@H]8O)C(=O)O)[C@](C)(CO)[C@@H]5CCC4(C)[C@]3(C)C[C@@H](O)C2(CO)[C@@H](O)C1O