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Substance Name: Scammonin viii
RN: 145042-06-4
InChIKey: ATAAFPJNNNHRBG-YCPBAFNGSA-N

Note

  • From Convolvulus scammonia.

Molecular Formula

  • C50-H84-O22

Molecular Weight

  • 1037.1916
 
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Names and Synonyms

Name of Substance

  • Scammonin viii

Synonym

  • (S)-11-((O-(E)-4-O-(2-Methyl-1-oxo-2-butenyl)-beta-D-glucopyranosyl-(1-4)-O-(S)-6-deoxy-2-O-(2-methyl-1-oxobutyl)-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-beta-D-glucopyranosyl)oxy)hexadecanoic acid intramol, 1,3'''-ester

Systematic Name

  • Hexadecanoic acid, 11-((O-(E)-4-O-(2-methyl-1-oxo-2-butenyl)-beta-D-glucopyranosyl-(1-4)-O-(S)-6-deoxy-2-O-(2-methyl-1-oxobutyl)-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-beta-D-glucopyranosyl)oxy)-, intramol, 1,3'''-ester, (S)-

Registry Numbers

CAS Registry Number

  • 145042-06-4

System Generated Number

  • 0145042064

Structure Descriptors

InChI

1S/C50H84O22/c1-8-11-17-20-29-21-18-15-13-12-14-16-19-22-32(53)67-43-39(70-47-38(59)37(58)40(31(24-52)66-47)68-45(60)25(4)9-2)28(7)63-50(44(43)69-46(61)26(5)10-3)72-42-36(57)34(55)30(23-51)65-49(42)71-41-35(56)33(54)27(6)62-48(41)64-29/h9,26-31,33-44,47-52,54-59H,8,10-24H2,1-7H3/b25-9+

InChIKey

ATAAFPJNNNHRBG-YCPBAFNGSA-N

Smiles

CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)CO)OC(=O)/C(=C/C)/C)O)O