CHEBI:104662 - 1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea

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ChEBI Name 1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea
ChEBI ID CHEBI:104662
Stars This entity has been manually annotated by a third party.
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Formula C30H47N5O6
Net Charge 0
Average Mass 573.725
Monoisotopic Mass 573.35263
InChI InChI=1S/C30H47N5O6/c1-19-16-35(20(2)18-36)29(37)25-15-24(33(6)7)12-13-26(25)40-21(3)11-9-10-14-39-27(19)17-34(8)30(38)31-28-22(4)32-41-23(28)5/h12-13,15,19-21,27,36H,9-11,14,16-18H2,1-8H3,(H,31,38)/t19-,20+,21+,27+/m0/s1
InChIKey AQPDNHSQVUKPGE-ZAACQVCWSA-N
SMILES C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C
ChEBI Ontology
Outgoing 1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea (CHEBI:104662) is a azamacrocycle (CHEBI:52898)
1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea (CHEBI:104662) is a lactam (CHEBI:24995)
Manual Xref Database
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