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Substance Name: Singardin
RN: 178062-99-2
InChIKey: JPXGEATUXBZSBO-HJCAUKOQSA-N

Note

  • Isolated from the Red Sea soft coral Sinularia gardineri.

Molecular Formula

  • C38-H48-O12

Molecular Weight

  • 696.785
 
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Names and Synonyms

Results Name

  • Singardin

Synonyms

  • NSC 692215
  • Singardin

Systematic Names

  • 3,18,31,33,34,36-Hexaoxaheptacyclo(1711224,1616,9121,2401,32016,35) hexatriacontane-2,8,11,17,23,26-hexone, 6,21-dimethyl-13,28-bis(1-methylethenyl)-, (1R,4R,6S,9S,13S,16R,19R,21S,24S,28S,32R,35S)-
  • 3,18,31,33,34,36-Hexaoxaheptacyclo(1711224,1616,9121,2401,32016,35) hexatriacontane-2,8,11,17,23,26-hexone, 6,21-dimethyl-13,28-bis(1-methylethenyl)-, (1R-(1R*,4R*,6S*,9S*,13S*,16R*,19R*,21S*,24S*,28S*,32R*,35S*))-

Registry Numbers

CAS Registry Number

  • 178062-99-2

System Generated Number

  • 0178062992

Structure Descriptors

InChI

1S/C38H48O12/c1-19(2)21-7-9-37-31(49-37)29(17-35(5)15-25(41)27(47-35)13-23(39)11-21)46-34(44)38-10-8-22(20(3)4)12-24(40)14-28-26(42)16-36(6,48-28)18-30(32(38)50-38)45-33(37)43/h21-22,27-32H,1,3,7-18H2,2,4-6H3/t21-,22-,27-,28-,29+,30+,31-,32+,35+,36+,37+,38+/m0/s1

InChIKey

JPXGEATUXBZSBO-HJCAUKOQSA-N

Smiles

C1C([C@@H]2CC(C[C@H](CC[C@]34C(O[C@@H]5C[C@@]6(CC([C@@H](O6)CC(C[C@@H](C(C)=C)CC[C@@]6(O[C@H]56)C(O[C@@H]([C@H]3O4)C[C@@]1(O2)C)=O)=O)=O)C)=O)C(C)=C)=O)=O