16746465
  -OEChem-05052409382D

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M  END
> <PUBCHEM_COMPOUND_CID>
16746465

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
930

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAWAAAAAwYMEAAAAAAACBUAAAHgAAAAAADQTBmAYyDoMABACIAiHSGAACCAAgIAAIiAEOiMgNJzKEsRqGOiKlxhWKqQeY/P7OoAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dimethoxy-8-[3-oxo-3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]-4-phenyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dimethoxy-8-[3-oxo-3-(1-pyrrolidinyl)-1-(3,4,5-trimethoxyphenyl)propyl]-4-phenyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dimethoxy-8-[3-oxo-3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]-4-phenylchromen-2-one

> <PUBCHEM_IUPAC_NAME>
5,7-dimethoxy-8-[3-oxo-3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]-4-phenylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dimethoxy-8-[3-oxidanylidene-3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]-4-phenyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[3-keto-3-pyrrolidino-1-(3,4,5-trimethoxyphenyl)propyl]-5,7-dimethoxy-4-phenyl-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H35NO8/c1-37-24-19-25(38-2)31-23(20-11-7-6-8-12-20)18-29(36)42-33(31)30(24)22(17-28(35)34-13-9-10-14-34)21-15-26(39-3)32(41-5)27(16-21)40-4/h6-8,11-12,15-16,18-19,22H,9-10,13-14,17H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
DUJFBAAKSXBINP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
573.23626707

> <PUBCHEM_MOLECULAR_FORMULA>
C33H35NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
573.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C(CC(=O)N2CCCC2)C3=C(C=C(C4=C3OC(=O)C=C4C5=CC=CC=C5)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)C(CC(=O)N2CCCC2)C3=C(C=C(C4=C3OC(=O)C=C4C5=CC=CC=C5)OC)OC

> <PUBCHEM_CACTVS_TPSA>
92.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
573.23626707

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  3
17  19  8
17  20  8
18  22  8
18  23  8
19  21  8
2  19  8
2  32  8
20  25  8
21  24  8
21  26  8
22  28  8
23  27  8
24  25  8
26  30  8
27  29  8
28  29  8
30  32  8
31  34  8
31  35  8
34  37  8
35  38  8
37  42  8
38  42  8

$$$$