174863
  -OEChem-04252409572D

 52 55  0     1  0  0  0  0  0999 V2000
    3.9604    1.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822    5.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -0.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933    1.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    2.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873   -1.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    2.4734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5926    3.4483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7161    2.0395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2161    4.2301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6170    2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521    1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396    3.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    3.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    2.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8303    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    0.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8145    3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    4.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864   -2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -2.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036   -3.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820   -4.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -4.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    1.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    3.2592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    1.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    4.2995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    4.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    4.8346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    0.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    0.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    0.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9524    3.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4189    3.8088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    4.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    5.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889    4.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    4.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -2.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4536   -2.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990   -4.1083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -2.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -5.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874   -3.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -5.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
 11  2  1  1  0  0  0
  2 43  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 23  2  0  0  0  0
  7 30  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  6  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  1  1  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  1  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
174863

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
844

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASIAAAAwAAAABAAAAACBAAAAGgAACAAADRSgmAIyDoAABgCIAqDSCAACAAAgIAAIiAEGCMgINjKCNRKCcAAlwBEIuYfKzPCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-hydroxyphenyl)acetic acid [(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>a</I><I>R</I>,4<I>S</I>,9<I>a</I><I>S</I>,9<I>b</I><I>R</I>)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9<I>a</I>,9<I>b</I>-tetrahydro-3<I>a</I><I>H</I>-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate

> <PUBCHEM_IUPAC_NAME>
[(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3aR,4S,9aS,9bR)-6-methyl-3-methylidene-4-oxidanyl-2,7-bis(oxidanylidene)-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-hydroxyphenyl)acetic acid [(3aR,4S,9aS,9bR)-4-hydroxy-2,7-diketo-6-methyl-3-methylene-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,16,20-22,24-25H,2,7-8,10H2,1H3/t16-,20+,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QCDLLIUTDGNCPO-AEMJNJESSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
410.13655304

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22O7

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(C3C(C(C1)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)CC4=CC=C(C=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)CC4=CC=C(C=C4)O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.13655304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  33  5
11  2  5
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
8  31  6
9  32  5

$$$$