442320
  -OEChem-04292400252D

 57 60  0     1  0  0  0  0  0999 V2000
    8.9809    1.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3457    3.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.2898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3671    1.2898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9906    2.0716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680    3.0466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6718    0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661    3.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227    3.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3708    2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6223    0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7686    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.7400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.7400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7141    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2032    1.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309    1.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3256    1.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    0.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531   -0.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7310    3.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -0.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805    3.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8281    3.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    3.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7502   -0.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0838    0.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    2.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    1.2567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2771    4.8097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2077    4.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
 14  2  1  1  0  0  0
 20  2  1  1  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
 23  4  1  6  0  0  0
  4 54  1  0  0  0  0
  5 21  2  0  0  0  0
 25  6  1  1  0  0  0
  6 55  1  0  0  0  0
 26  7  1  6  0  0  0
  7 56  1  0  0  0  0
  8 29  1  0  0  0  0
  8 57  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  6  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  6  0  0  0
 11 13  1  0  0  0  0
 11 32  1  1  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 35  1  6  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 22  2  0  0  0  0
 16 18  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  2  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  1  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442320

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAaIAAAAkAAAABgAAAADQAAAAGgAACAAADRSwgAMACAAABgCIAgDSCAAAAAAgAAAAAAEAAEgRFBIAIQAiQAAFwAAHIIHK6PyOgAAAAAAAAAAAAAAAAAAAAIAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylene-8-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>S</I>,6<I>a</I><I>R</I>,8<I>S</I>,9<I>a</I><I>R</I>,9<I>b</I><I>S</I>)-3,6,9-trimethylidene-8-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3<I>a</I>,4,5,6<I>a</I>,7,8,9<I>a</I>,9<I>b</I>-octahydroazuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_NAME>
(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aS,6aR,8S,9aR,9bS)-8-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OIOLZODVFMMERF-GHSWTDDMSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
408.17841785

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O8

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=C1CCC2C(C3C1CC(C3=C)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C2=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.17841785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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  31  6
11  32  5
13  35  6
14  2  5
20  2  5
27  29  5
23  4  6
25  6  5
26  7  6
9  30  6

$$$$
