KAB

Summary

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-amino(hydroxy)methoxy]-12-hydroxy-20-{(2S,3S,7R,8R,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl}-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(C(C)C(OC)C(\C=C\N(C)CO)C)CCC(C)C(OC)CC4OC(=O)CC(OC(O)N)CC(C)CC(O)C(C)C(OC)c1nc(oc1)c2nc(oc2)c3nc(oc3)C=CCC(OC)C4C
SMILES_CANONICAL	CACTVS	3.341	CO[C@H]1C/C=C/c2occ(n2)c3occ(n3)c4occ(n4)[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](C)C[C@@H](CC(=O)O[C@@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)CO)[C@@H]1C)O[C@H](N)O
SMILES	CACTVS	3.341	CO[CH]1CC=Cc2occ(n2)c3occ(n3)c4occ(n4)[CH](OC)[CH](C)[CH](O)C[CH](C)C[CH](CC(=O)O[CH](C[CH](OC)[CH](C)CCC(=O)[CH](C)[CH](OC)[CH](C)C=CN(C)CO)[CH]1C)O[CH](N)O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@H]1C[C@@H](CC(=O)O[C@H]([C@@H]([C@H](C\C=C\c2nc(co2)-c3nc(co3)-c4nc(co4)[C@@H]([C@H]([C@H](C1)O)C)OC)OC)C)C[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H]([C@H](C)\C=C\N(C)CO)OC)OC)O[C@H](N)O
SMILES	OpenEye OEToolkits	1.5.0	CC1CC(CC(=O)OC(C(C(CC=Cc2nc(co2)-c3nc(co3)-c4nc(co4)C(C(C(C1)O)C)OC)OC)C)CC(C(C)CCC(=O)C(C)C(C(C)C=CN(C)CO)OC)OC)OC(N)O
InChI	InChI	1.03	InChI=1S/C48H75N5O14/c1-27-19-33(66-48(49)58)21-43(57)67-41(22-40(60-9)28(2)15-16-37(55)30(4)44(61-10)29(3)17-18-53(7)26-54)32(6)39(59-8)13-12-14-42-50-35(24-63-42)46-52-36(25-65-46)47-51-34(23-64-47)45(62-11)31(5)38(56)20-27/h12,14,17-18,23-25,27-33,38-41,44-45,48,54,56,58H,13,15-16,19-22,26,49H2,1-11H3/b14-12+,18-17+/t27-,28-,29+,30-,31-,32+,33-,38-,39-,40-,41-,44+,45+,48+/m0/s1
InChIKey	InChI	1.03	XYKNXOJYKRVXBX-ZAUPHERQSA-N