0XA

(4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione

Created: 2012-09-04
Last modified:  2013-09-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count2
Bond Count80
Aromatic Bond Count11
2D diagram of 0XA
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
Systematic Name (OpenEye OEToolkits)(6E,11S)-11-[(1R)-2-[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-ylamino]-1-oxidanyl-ethyl]-16-methyl-9-oxa-12-azabicyclo[12.3.1]octadeca-1(18),6,14,16-tetraene-2,13-dione
FormulaC29 H41 N3 O5
Molecular Weight511.653
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1c3cc(cc(C(=O)NC(COCC=CCCC1)C(O)CNC(c2ncc(o2)C(C)(C)C)(C)C)c3)C
SMILESCACTVS3.370Cc1cc2cc(c1)C(=O)N[CH](COCC=CCCCC2=O)[CH](O)CNC(C)(C)c3oc(cn3)C(C)(C)C
SMILESOpenEye OEToolkits1.7.6Cc1cc2cc(c1)C(=O)NC(COCC=CCCCC2=O)C(CNC(C)(C)c3ncc(o3)C(C)(C)C)O
Canonical SMILESCACTVS3.370 Cc1cc2cc(c1)C(=O)N[C@@H](COC/C=C/CCCC2=O)[C@H](O)CNC(C)(C)c3oc(cn3)C(C)(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc2cc(c1)C(=O)N[C@@H](COC/C=C/CCCC2=O)[C@@H](CNC(C)(C)c3ncc(o3)C(C)(C)C)O
InChIInChI1.03 InChI=1S/C29H41N3O5/c1-19-13-20-15-21(14-19)26(35)32-22(18-36-12-10-8-7-9-11-23(20)33)24(34)16-31-29(5,6)27-30-17-25(37-27)28(2,3)4/h8,10,13-15,17,22,24,31,34H,7,9,11-12,16,18H2,1-6H3,(H,32,35)/b10-8+/t22-,24+/m0/s1
InChIKeyInChI1.03 PYRAVCNCGMDZRY-BDCWSOESSA-N

Related Resource References

Resource NameReference
PubChem 71677787