CHEBI:181008 - SW219106-1

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name SW219106-1
ChEBI ID CHEBI:181008
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H47NO4S
Net Charge 0
Average Mass 517.770
Monoisotopic Mass 517.32258
InChI InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19-,20-,21+,22?,24+,26-,27-,28-,29-,30-/m0/s1
InChIKey STZYTFJPGGDRJD-RGDWKCTOSA-N
SMILES S(C1C[C@@]2(N([C@](C1)(CC2)[H])C)[H])CC(O[C@H]3[C@]4([C@]5([C@@]([C@H]([C@H](O)[C@@](C3)(C)C=C)C)(CC[C@@H]4C)CCC5=O)[H])C)=O
ChEBI Ontology
Outgoing SW219106-1 (CHEBI:181008) is a carbotricyclic compound (CHEBI:38032)
SW219106-1 (CHEBI:181008) is a carboxylic ester (CHEBI:33308)
SW219106-1 (CHEBI:181008) is a cyclic ketone (CHEBI:3992)
IUPAC Name
[(1S,2R,3S,4R,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulanyl]acetate