5318517
  -OEChem-05052418532D

 55 57  0     1  0  0  0  0  0999 V2000
    2.5369    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3482   -4.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028   -2.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6228   -2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    1.4100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.9100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0290   -0.1246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0290    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776   -1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502   -3.2129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6682   -3.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -4.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    2.2600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5629   -0.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226    2.4237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244    2.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.1726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -0.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -0.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    1.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    2.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    3.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    2.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    2.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    3.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -1.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986   -1.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7967   -0.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    0.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   -1.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    4.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6068   -3.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -4.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059   -4.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373   -3.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 47  1  0  0  0  0
  2 17  1  0  0  0  0
  2 51  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
 23  4  1  1  0  0  0
  4 55  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  6  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  6  0  0  0
  9 16  1  0  0  0  0
  9 19  1  1  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAADAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAEgBFBYAIQACUAAF4AALMYOCwPAPgAAAAAAAAABAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxy-2-oxolanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>,4<I>S</I>)-3-[2-[(1<I>R</I>,4<I>a</I><I>S</I>,5<I>R</I>,6<I>R</I>,8<I>a</I><I>S</I>)-6-hydroxy-5-(hydroxymethyl)-5,8<I>a</I>-dimethyl-2-methylidene-3,4,4<I>a</I>,6,7,8-hexahydro-1<I>H</I>-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one

> <PUBCHEM_IUPAC_NAME>
(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxidanyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-oxidanyl-oxolan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BOJKULTULYSRAS-OTESTREVSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
350.20932405

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O5

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.20932405

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  1  5
23  4  5
6  14  5
7  26  6
8  18  6
9  19  5

$$$$