1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-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-16-yl]urea (Q27224689)

CHEMBL2135279 (English)

1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-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-16-yl]urea

12 October 2016

stereoisomer of

2 references

1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-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-16-yl]urea

2 references

1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-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-16-yl]urea

2 references

1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea

2 references

1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea

1 reference

1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-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-16-yl]urea

1 reference

chemical formula

C₃₇H₄₆Cl₂N₄O₇

1 reference

CHEMBL2135279 (English)

12 October 2016

canonical SMILES

CC1CCCCOC(C(CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl

1 reference

CHEMBL2135279 (English)

12 October 2016

isomeric SMILES

C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl

1 reference

CHEMBL2135279 (English)

InChI=1S/C37H46Cl2N4O7/c1-23-18-43(24(2)21-44)36(45)29-16-27(40-37(46)41-28-10-13-33-34(17-28)49-22-48-33)9-12-32(29)50-25(3)7-5-6-14-47-35(23)20-42(4)19-26-8-11-30(38)31(39)15-26/h8-13,15-17,23-25,35,44H,5-7,14,18-22H2,1-4H3,(H2,40,41,46)/t23-,24+,25+,35+/m0/s1

12 October 2016

Identifiers

InChI

1 reference

CHEMBL2135279 (English)

APSCYXRJDHETQP-XEAUXGAJSA-N

12 October 2016

InChIKey

2 references

CHEMBL2135279 (English)

12 October 2016

stated in

ChEBI release 2020-09-01

1 reference

1-(1,3-Benzodioxol-5-yl)-3-{(2R,8S,9S)-8-{[(3,4-dichlorobenzyl)(methyl)amino]methyl}-11-[(2R)-1-hydroxy-2-propanyl]-2,9-dimethyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetra (English)

12 October 2016

2 references

CHEMBL2135279 (English)

matched by identifier from

12 October 2016

InChIKey

APSCYXRJDHETQP-XEAUXGAJSA-N

ChEBI ID

130906

mapping relation type

2 references

1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-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-16-yl]urea (English)