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Substance Name: IC 9564
RN: 174847-98-4
InChIKey: SPZFCKVVHXRLAI-ZGEYYWTRSA-N

Note

  • Betulinic acid derivative.

Molecular Formula

  • C46-H78-N2-O6

Molecular Weight

  • 755.1302
 
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Names and Synonyms

Results Name

  • IC 9564

Synonyms

  • (3R,4S)-N'-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-4-amino-3-hydroxy-6-methylheptanoic acid
  • IC9564

Systematic Name

  • Heptanoic acid, 3-hydroxy-4-((8-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-1-oxooctyl)amino)-6-methyl-, (R-(R*,S*))-

Registry Numbers

CAS Registry Number

  • 174847-98-4

System Generated Number

  • 0174847984

Structure Descriptors

InChI

1S/C46H78N2O6/c1-29(2)27-33(34(49)28-39(52)53)48-38(51)15-13-11-10-12-14-26-47-41(54)46-23-18-31(30(3)4)40(46)32-16-17-36-43(7)21-20-37(50)42(5,6)35(43)19-22-45(36,9)44(32,8)24-25-46/h29,31-37,40,49-50H,3,10-28H2,1-2,4-9H3,(H,47,54)(H,48,51)(H,52,53)/t31-,32+,33-,34+,35-,36+,37-,40+,43-,44+,45+,46-/m0/s1

InChIKey

SPZFCKVVHXRLAI-ZGEYYWTRSA-N

Smiles

CC(C)C[C@@H]([C@@H](CC(=O)O)O)NC(=O)CCCCCCCNC(=O)[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=C)C