442318
  -OEChem-01022602022D

 52 53  0     1  0  0  0  0  0999 V2000
    8.9962    0.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8603    2.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    1.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    2.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0901    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355    1.2357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855   -0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837   -0.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6119    3.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5381    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
 14  2  1  6  0  0  0
  2 24  1  0  0  0  0
 11  3  1  6  0  0  0
  3 38  1  0  0  0  0
  4 19  2  0  0  0  0
  5 22  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  2  0  0  0  0
  7 24  2  0  0  0  0
  8 26  1  0  0  0  0
  8 52  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  6  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  6  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  1  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442318

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
751

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACQAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAIAAEAAEgAFBYAIQACQAAF4AAAMIHK7PyPgAAAAAAAAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(4aR,5R,6S,7S,8aR)-5-hydroxy-6-(1-methoxycarbonylvinyl)-4-methylene-3-oxo-8a-vinyl-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)-2-propenoic acid [(4aR,5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylene-3-oxo-1,4a,5,6,7,8-hexahydro-2-benzopyran-7-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(4<I>a</I><I>R</I>,5<I>R</I>,6<I>S</I>,7<I>S</I>,8<I>a</I><I>R</I>)-8<I>a</I>-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4<I>a</I>,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(4aR,5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(4aR,5R,6S,7S,8aR)-8a-ethenyl-6-(3-methoxy-3-oxidanylidene-prop-1-en-2-yl)-4-methylidene-5-oxidanyl-3-oxidanylidene-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylolacrylic acid [(4aR,5R,6S,7S,8aR)-6-(1-carbomethoxyvinyl)-5-hydroxy-3-keto-4-methylene-8a-vinyl-1,4a,5,6,7,8-hexahydroisochromen-7-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FZALQGCQQJLGKE-BBNZOYGDSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
392.14711772

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O8

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

> <PUBCHEM_SMILES>
COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO

> <PUBCHEM_CONNECTIVITY_SMILES>
COC(=O)C(=C)C1C(CC2(COC(=O)C(=C)C2C1O)C=C)OC(=O)C(=C)CO

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.14711772

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
10  29  6
13  18  5
14  2  6
11  3  6
9  17  6

$$$$
