(3ALPHA)-6'-METHOXY-9-[(4-{[(4BETA)-6'-METHOXY-10,11-DIHYDROCINCHONAN-9-YL]OXY}PHTHALAZIN-1-YL)OXY]-10,11-DIHYDROCINCHONAN

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90679582

Structure

InChI Key YUCBLVFHJWOYDN-PPIALRKJSA-N
Smiles CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC1=NN=C(O[C@@H]([C@H]2C[C@H]3CCN2C[C@H]3CC)C2=C3C=C(OC)C=CC3=NC=C2)C2=CC=CC=C12)C1=C2C=C(OC)C=CC2=NC=C1
InChI
InChI=1S/C48H54N6O4/c1-5-29-27-53-21-17-31(29)23-43(53)45(35-15-19-49-41-13-11-33(55-3)25-39(35)41)57-47-37-9-7-8-10-38(37)48(52-51-47)58-46(44-24-32-18-22-54(44)28-30(32)6-2)36-16-20-50-42-14-12-34(56-4)26-40(36)42/h7-16,19-20,25-26,29-32,43-46H,5-6,17-18,21-24,27-28H2,1-4H3/t29-,30+,31-,32+,43-,44-,45+,46+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H54N6O4
Molecular Weight 778.42
AlogP 9.22
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 12.0
Polar Surface Area 94.96
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 140924-50-1
NORMAN SUSDAT
PubChem 51003674
ChemSpider 9139024.0
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