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Substance Name: Agelasimine B
RN: 114216-87-4
InChIKey: UMYDEMPHXCZYBB-SCWOSNGDSA-N

Note

  • From marine sponge Agelas mauritiana.

Molecular Weight

  • 455.686
 
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Names and Synonyms

Name of Substance

  • Agelasimine B

Systematic Name

  • 4a(2H)-Naphthalenol, octahydro-1,2,5,5-tetramethyl-1-(3-methyl-5-(1,2,3,6-tetrahydro-6-imino-1,3-dimethyl-7H-purin-7-yl)-3-pentenyl)-, (1alpha(3E),2beta,4abeta)-(+)-

Registry Numbers

CAS Registry Number

  • 114216-87-4

System Generated Number

  • 0114216874

Structure Descriptors

InChI

1S/C27H45N5O/c1-19(12-16-32-17-29-24-22(32)23(28)30(6)18-31(24)7)10-14-26(5)20(2)11-15-27(33)21(26)9-8-13-25(27,3)4/h12,17,20-21,28,33H,8-11,13-16,18H2,1-7H3/b19-12+,28-23?/t20-,21-,26+,27+/m1/s1

InChIKey

UMYDEMPHXCZYBB-SCWOSNGDSA-N

Smiles

C1[C@H]([C@@]([C@H]2CCCC([C@@]2(C1)O)(C)C)(CC\C(=C\Cn1cnc2N(CN(C(c12)=N)C)C)C)C)C