CHEBI:103580 - 1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea
ChEBI ID CHEBI:103580
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C33H49N5O6
Net Charge 0
Average Mass 611.773
Monoisotopic Mass 611.36828
InChI InChI=1S/C33H49N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24+,25+,30-/m0/s1
InChIKey GBDHSNMZLIRBLK-RPQPUBLWSA-N
SMILES C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3
ChEBI Ontology
Outgoing 1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea (CHEBI:103580) is a azamacrocycle (CHEBI:52898)
1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea (CHEBI:103580) is a lactam (CHEBI:24995)
Manual Xref Database
LSM-14924 LINCS
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Last Modified
03 March 2016