59392540
  -OEChem-04252405202D

 72 74  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
59392540

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABggAAAABAAAAHgAQAAAADCzBmAYyBoPABACIAqFSEAKCCAAgIAAAiIHOiMgNZzKEsT6UMCIl1jWKqYeQ8P8OoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-acetamido-N-acetyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-acetamido-N-acetyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-acetamido-<I>N</I>-acetyl-<I>N</I>-[(7<I>S</I>)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5<I>H</I>-benzo[a]heptalen-7-yl]butanamide

> <PUBCHEM_IUPAC_NAME>
(2R)-2-acetamido-N-acetyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-acetamido-N-ethanoyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-acetamido-N-acetyl-N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H34N2O8/c1-8-20(29-15(2)31)28(34)30(16(3)32)21-11-9-17-13-24(36-5)26(37-6)27(38-7)25(17)18-10-12-23(35-4)22(33)14-19(18)21/h10,12-14,20-21H,8-9,11H2,1-7H3,(H,29,31)/t20-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MPCFDSOMHXDOEV-RTWAWAEBSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
526.23151605

> <PUBCHEM_MOLECULAR_FORMULA>
C28H34N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
526.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)N(C1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC)C(=O)C)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C(=O)N([C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC)C(=O)C)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.23151605

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
22  10  5
14  16  8
14  19  8
15  17  8
15  21  8
16  23  8
17  20  8
19  28  8
20  25  8
21  26  8
23  29  8
25  26  8
28  30  8
29  30  8
11  9  5

$$$$