CHEBI:210725 - 12beta-hydroxy-13alpha-butoxyethoxyverruculogen TR-2

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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 12beta-hydroxy-13alpha-butoxyethoxyverruculogen TR-2
ChEBI ID CHEBI:210725
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H39N3O7
Net Charge 0
Average Mass 529.634
Monoisotopic Mass 529.27880
InChI InChI=1S/C28H39N3O7/c1-5-6-12-37-13-14-38-24-22-18-10-9-17(36-4)15-19(18)29-23(22)21(16-27(2,3)34)31-25(32)20-8-7-11-30(20)26(33)28(24,31)35/h9-10,15,20-21,24,29,34-35H,5-8,11-14,16H2,1-4H3/t20-,21-,24-,28-/m0/s1
InChIKey ZBXZIGNWODTNTI-FMAFCICHSA-N
SMILES O=C1N2[C@H](C(=O)N3[C@]1(O)[C@@H](OCCOCCCC)C=4C5=C(C=C(OC)C=C5)NC4[C@@H]3CC(O)(C)C)CCC2
ChEBI Ontology
Outgoing 12beta-hydroxy-13alpha-butoxyethoxyverruculogen TR-2 (CHEBI:210725) is a β-carbolines (CHEBI:60834)
IUPAC Name
(1S,2S,12S,15S)-2-(2-butoxyethoxy)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
Manual Xref Database
78439158 ChemSpider
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