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Substance Name: Aspochalamin A
RN: 847849-15-4
InChIKey: KEELNIMPYFTRIJ-FDKJFLBTSA-N

Note

  • Isolated from Aspergillus niveus.

Molecular Formula

  • C44-H55-N5-O6

Molecular Weight

  • 749.9475
 
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Names and Synonyms

Results Name

  • Aspochalamin A

Synonym

  • Aspochalamin A

Systematic Name

  • Benzamide, 2-(((3S,3aR,4S,6aS,7E,15aS)-2,3,3a,4,6a,9,10,11,12,13,14,15- dodecahydro-11,12-dihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1,15-dioxo-1H-cycloundec(d)isoindol-13-yl)amino)-N-((1S)-2-(((1E)-2-(1H-indol-3-yl)ethenyl)amino)-1-methyl-2-oxoethyl)-

Registry Numbers

CAS Registry Number

  • 847849-15-4

System Generated Number

  • 0847849154

Structure Descriptors

InChI

1S/C44H55N5O6/c1-24(2)19-35-39-27(5)26(4)21-30-20-25(3)15-16-37(50)40(52)36(22-38(51)44(30,39)43(55)49-35)48-34-14-10-8-12-32(34)42(54)47-28(6)41(53)45-18-17-29-23-46-33-13-9-7-11-31(29)33/h7-14,17-18,20-21,23-24,27-28,30,35-37,39-40,46,48,50,52H,15-16,19,22H2,1-6H3,(H,45,53)(H,47,54)(H,49,55)/b18-17+,25-20+/t27-,28-,30+,35+,36?,37-,39+,40+,44-/m1/s1

InChIKey

KEELNIMPYFTRIJ-FDKJFLBTSA-N

Smiles

CC(C)C[C@@H]1NC(=O)[C@]23[C@@H](\C=C(/C)\CC[C@@H](O)[C@@H](O)C(CC2=O)Nc4ccccc4C(=O)N[C@H](C)C(=O)N\C=C\c5c[nH]c6ccccc56)C=C(C)[C@@H](C)[C@@H]13