CHEBI:176203 - Janthitrem E

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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 Janthitrem E
ChEBI ID CHEBI:176203
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C37H49NO6
Net Charge 0
Average Mass 603.800
Monoisotopic Mass 603.35599
InChI InChI=1S/C37H49NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h14-18,26-29,31,38-42H,9-13H2,1-8H3/t18-,26+,27-,28+,29+,31-,35+,36+,37+/m0/s1
InChIKey TVRIMSLYKUNOPS-KYCQQYQOSA-N
SMILES O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC6=C(C5)C=7[C@]([C@@H]6O)(C(OC(C7)(C)C)(C)C)[H])[H])C)(CC[C@@]8(O[C@@]([C@H](O)C=C28)(C(O)(C)C)[H])[H])C
ChEBI Ontology
Outgoing Janthitrem E (CHEBI:176203) is a organic heterotricyclic compound (CHEBI:26979)
Janthitrem E (CHEBI:176203) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(2S,3R,6S,8S,9R,12S,15S,21S,22R)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol
Manual Xref Database
160884 ChemSpider
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Registry Number Type Source
90986-50-8 CAS Registry Number ChemIDplus