11473506
  -OEChem-04262423042D

 53 55  0     1  0  0  0  0  0999 V2000
    7.6638    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685    2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -0.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4001    2.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    1.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105   -0.4786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1105    1.7121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4745   -1.4633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7340    0.9302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5115   -0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    1.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7095   -0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962   -1.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603    2.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961   -2.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920    2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    2.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573   -3.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565   -1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    3.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602   -1.2598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    0.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6494   -0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315   -0.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226   -1.8752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699   -2.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876    3.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    2.8270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -2.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425   -1.4711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -1.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805   -0.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797    2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    3.2477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    2.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553   -2.9787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093   -3.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594   -3.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293   -2.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7519   -1.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836   -1.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670    3.1267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163    0.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    0.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293    3.4210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    3.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
 11  2  1  1  0  0  0
  2 48  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  5 24  1  0  0  0  0
  5 53  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  1  0  0  0
  8 13  1  0  0  0  0
  8 16  1  6  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  1  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11473506

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAaIAAAAAAAAABAAAAACAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgAFBIAAQACUAAFgAAIEYPK7PzPgAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aR,4S,8S,8aS,9aR)-4-hydroxy-4-[1-(hydroxymethyl)vinyl]-8-isopropyl-3a,8a-dimethyl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>R</I>,4<I>S</I>,8<I>S</I>,8<I>a</I><I>S</I>,9<I>a</I><I>R</I>)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3<I>a</I>,8<I>a</I>-dimethyl-8-propan-2-yl-7,8,9,9<I>a</I>-tetrahydro-3<I>H</I>-azuleno[5,6-b]furan-2,6-dione

> <PUBCHEM_IUPAC_NAME>
(3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aR,4S,8S,8aS,9aR)-3a,8a-dimethyl-4-oxidanyl-4-(3-oxidanylprop-1-en-2-yl)-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aR,4S,8S,8aS,9aR)-4-hydroxy-8-isopropyl-3a,8a-dimethyl-4-(1-methylolvinyl)-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O5/c1-11(2)13-6-15(22)14-7-20(24,12(3)10-21)19(5)9-17(23)25-16(19)8-18(13,14)4/h7,11,13,16,21,24H,3,6,8-10H2,1-2,4-5H3/t13-,16+,18-,19+,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CMFMNGXFTLTMOH-XAYHPSFQSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
348.19367399

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O5

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CC(=O)C2=CC(C3(CC(=O)OC3CC12C)C)(C(=C)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H]1CC(=O)C2=C[C@@]([C@@]3(CC(=O)O[C@@H]3C[C@@]12C)C)(C(=C)CO)O

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.19367399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  2  5
6  17  6
7  19  5
8  16  6
9  27  5

$$$$