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crambescidin 800

Go to external page http://purl.obolibrary.org/obo/CHEBI_65666

An organic heteropentacyclic guanidine alkaloid isolated from the marine sponge Crambe crambe and Batzella. It exhibits anti-HIV-1 and anti-HSV-1 activity.

Term info

Label

crambescidin 800

Synonyms
  • 16-{[(2S)-4-amino-2-hydroxybutyl](3-aminopropyl)amino}-16-oxohexadecyl (2S,2a'R,3'S,4'R,6''R,7S,8a'S)-7-ethyl-6''-methyl-1',2',2a',3',3'',4,4'',5'',6'',7,8',8a'-dodecahydro-3H,6'H-dispiro[oxepine-2,7'-[5,6,8b]triazaacenaphthylene-4',2''-pyran]-3'-carboxylate
database cross reference
Subsets

3_STAR

IUPAC NAME
16-{[(2S)-4-amino-2-hydroxybutyl](3-aminopropyl)amino}-16-oxohexadecyl (2S,2a'R,3'S,4'R,6''R,7S,8a'S)-7-ethyl-6''-methyl-1',2',2a',3',3'',4,4'',5'',6'',7,8',8a'-dodecahydro-3H,6'H-dispiro[oxepine-2,7'-[5,6,8b]triazaacenaphthylene-4',2''-pyran]-3'-carboxylate [ IUPAC ]

charge

0

formula

C45H80N6O6

has obo namespace

chebi_ontology

id

CHEBI:65666

inchi

InChI=1S/C45H80N6O6/c1-3-38-22-16-17-27-44(57-38)33-36-24-25-39-41(45(28-19-21-35(2)56-45)49-43(48-44)51(36)39)42(54)55-32-18-14-12-10-8-6-4-5-7-9-11-13-15-23-40(53)50(31-20-29-46)34-37(52)26-30-47/h16,22,35-39,41,52H,3-15,17-21,23-34,46-47H2,1-2H3,(H,48,49)/t35-,36+,37+,38+,39-,41-,44+,45-/m1/s1

inchikey

PPZWAJHYVRKUKB-BPXWMNIUSA-N

mass

801.15330

monoisotopicmass

800.61393

smiles

[H][C@]12CC[C@]3([H])[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@@H](O)CCN)[C@]4(CCC[C@@H](C)O4)N=C(N[C@]4(CCC=C[C@H](CC)O4)C1)N23