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Substance Name: Crambescidin 816
RN: 135257-45-3
InChIKey: DFDTZECTHJFPHE-UHFFFAOYSA-N

Note

  • Isolated from the marine sponge Crambe crambe.

Molecular Formula

  • C45-H80-N6-O7

Molecular Weight

  • 817.162
 
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Names and Synonyms

Name of Substance

  • Crambescidin 816

Systematic Name

  • Dispiro(oxepin-2(3H),4'-(4H-5,6,8b)triazaacenaphthylene-7'(5'H),2''-(2H)pyran)-8'-carboxylic acid, 7-ethyl-1',2',2'a,3',3'',4,4'',5'',6'',7,8',8'a-dodecahydro-8'a-hydroxy-6''-methyl-, 16-((4-amino-2-hydroxybutyl)(3-aminopropyl)amino)-16-oxohexadecyl ester, (2'aS-(2'aalpha,4'alpha(R*),7'alpha(S*),8'beta(R*),8'aalpha))-

Registry Numbers

CAS Registry Number

  • 135257-45-3

System Generated Number

  • 0135257453

Structure Descriptors

InChI

1S/C45H80N6O7/c1-3-38-22-16-17-26-43(58-38)33-36-24-28-45(55)40(44(27-19-21-35(2)57-44)49-42(48-43)51(36)45)41(54)56-32-18-14-12-10-8-6-4-5-7-9-11-13-15-23-39(53)50(31-20-29-46)34-37(52)25-30-47/h16,22,35-38,40,52,55H,3-15,17-21,23-34,46-47H2,1-2H3,(H,48,49)

InChIKey

DFDTZECTHJFPHE-UHFFFAOYSA-N

Smiles

N1=C2N[C@@]3(C[C@@H]4N2[C@@](O)(CC4)[C@@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@@H](CCN)O)[C@@]21O[C@@H](CCC2)C)O[C@@H](C=CCC3)CC