146158412
  -OEChem-04292400022D

 54 57  0     1  0  0  0  0  0999 V2000
    3.5026   -2.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    0.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -2.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102    2.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867    3.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653    0.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -1.5251    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3244   -2.1185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2667   -2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867   -0.4877    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1857   -0.0539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3860   -1.6666    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3161   -0.6273    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2633   -2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398   -3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    0.9211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9876   -0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    1.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3181   -0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1851    1.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    2.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982   -1.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -0.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   -1.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -0.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144   -3.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8812   -2.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2122   -1.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791   -3.2033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -4.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -3.7326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    0.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724   -0.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537   -3.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -0.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -1.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    1.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    2.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154    0.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7059    1.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443    1.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    3.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    3.2759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4697    0.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 39  1  0  0  0  0
 11  2  1  1  0  0  0
  2 43  1  0  0  0  0
  3 12  1  0  0  0  0
  3 44  1  0  0  0  0
 18  4  1  1  0  0  0
  4 48  1  0  0  0  0
  5 23  2  0  0  0  0
  6 25  1  0  0  0  0
  6 54  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 19  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  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
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146158412

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
753

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAGAAAAQAAAAAwAAAABggAAACAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgBFBIAAQAAUAAFwAAJEYPK7PSPgAAAAAAAAADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,6S,13S)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,6S,13S)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,6<I>S</I>,13<I>S</I>)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.0<SUP>2,6</SUP>.0<SUP>11,13</SUP>]pentadeca-3,8-dien-5-one

> <PUBCHEM_IUPAC_NAME>
(1S,6S,13S)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,6S,13S)-8-(hydroxymethyl)-4,12,12,15-tetramethyl-1,6,13,14-tetrakis(oxidanyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,6S,13S)-1,6,13,14-tetrahydroxy-4,12,12,15-tetramethyl-8-methylol-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10?,12?,13?,14?,16?,18-,19+,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QGVLYPPODPLXMB-RERDSGEPSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
364.18858861

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O6

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C([C@@]2(C(C2(C)C)C3[C@]1(C4C=C(C(=O)[C@@]4(CC(=C3)CO)O)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.18858861

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
8  1  5
10  17  3
13  19  3
16  22  3
11  2  5
12  3  3
18  4  5
7  9  3

$$$$
