5470068
  -OEChem-05102419022D

 53 54  0     1  0  0  0  0  0999 V2000
    3.4030    0.7979    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.6041    0.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    2.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6990    2.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    0.2978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.2978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2102    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1990    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040    2.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    0.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.6771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.6771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6440   -0.5469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -0.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    2.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    2.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954    0.9578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    1.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    2.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894    2.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655    2.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147    2.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -2.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -2.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -0.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -0.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    0.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  9  3  1  1  0  0  0
  3 39  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  6  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  6  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 23  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5470068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAgAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAgCAAADVSigAICCAAABgCIAiDSCAAAAAAgAAAACAEAAEgABBIAIQACQAAEwAAIIIOK6PyOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aS,5S,6R,9E,13E,15aS)-6-hydroxy-5-iodo-6,10,14-trimethyl-3-methylene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3aS,5S,6R,9E,13E,15aS)-6-hydroxy-5-iodo-6,10,14-trimethyl-3-methylene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>S</I>,5<I>S</I>,6<I>R</I>,9<I>E</I>,13<I>E</I>,15<I>a</I><I>S</I>)-6-hydroxy-5-iodo-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15<I>a</I>-octahydro-3<I>a</I><I>H</I>-cyclotetradeca[b]furan-2-one

> <PUBCHEM_IUPAC_NAME>
(3aS,5S,6R,9E,13E,15aS)-6-hydroxy-5-iodo-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aS,5S,6R,9E,13E,15aS)-5-iodanyl-6,10,14-trimethyl-3-methylidene-6-oxidanyl-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aS,5S,6R,9E,13E,15aS)-6-hydroxy-5-iodo-6,10,14-trimethyl-3-methylene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H29IO3/c1-13-7-5-8-14(2)11-17-16(15(3)19(22)24-17)12-18(21)20(4,23)10-6-9-13/h8-9,16-18,23H,3,5-7,10-12H2,1-2,4H3/b13-9+,14-8+/t16-,17-,18-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RCJSCMFZUGPPHB-ULYAPGBTSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
444.11614

> <PUBCHEM_MOLECULAR_FORMULA>
C20H29IO3

> <PUBCHEM_MOLECULAR_WEIGHT>
444.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC(C(CC2C(CC(=CCC1)C)OC(=O)C2=C)I)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C\CC[C@@]([C@H](C[C@@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C)I)(C)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.11614

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  6
9  3  5
5  25  6
7  28  6

$$$$