59762522
  -OEChem-04262415422D

 74 77  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
59762522

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
947

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAABggAAAABAAAAHgAUAAAADCzhmAYyBoLQBACIAqFSEAKCCAAgIAAgiIDOiMgNZyKEsT6eMCIl1hWKqYeQ8P8OoAABCAAYQABAAAIQADCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[methoxy-[(2<I>R</I>)-oxan-2-yl]amino]-<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]acetamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H36N2O8/c1-33-22-12-10-18-19(15-21(22)31)20(29-24(32)16-30(37-5)25-8-6-7-13-38-25)11-9-17-14-23(34-2)27(35-3)28(36-4)26(17)18/h10,12,14-15,20,25H,6-9,11,13,16H2,1-5H3,(H,29,32)/t20-,25+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JNYDRXHEUCNRLN-NBGIEHNGSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
528.24716611

> <PUBCHEM_MOLECULAR_FORMULA>
C28H36N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
528.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)CN(C4CCCCO4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)CN([C@H]4CCCCO4)OC

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
528.24716611

> <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>
15  10  6
14  19  8
14  27  8
17  18  8
17  26  8
18  25  8
19  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  30  8
31  33  8
32  33  8
11  9  5

$$$$