90473786
  -OEChem-04282423432D

 50 51  0     1  0  0  0  0  0999 V2000
    3.9604    3.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492    4.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -3.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -3.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173    1.6244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7512    2.1244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6173    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543    2.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    3.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833   -1.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512   -0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512   -1.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -3.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942    1.2797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    2.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161    0.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -0.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    0.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    1.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618    0.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    0.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5254    1.4959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468    2.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202   -2.0516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633   -1.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -0.7680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187   -2.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158   -2.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593   -0.7786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3862    0.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393    0.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -1.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527   -1.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    0.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -0.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -0.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -1.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 24  1  0  0  0  0
  3 50  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  6  0  0  0
  6 10  1  0  0  0  0
  6 26  1  1  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  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
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90473786

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAEgABBIAIQACUAAEwAAIMYOKyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aR,6Z,10E,14Z,15aS)-6,14-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3aR,6Z,10E,14Z,15aS)-6,14-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>R</I>,6<I>Z</I>,10<I>E</I>,14<I>Z</I>,15<I>a</I><I>S</I>)-6,14-dimethyl-3-methylidene-2-oxo-3<I>a</I>,4,5,8,9,12,13,15<I>a</I>-octahydrocyclotetradeca[b]furan-10-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3aR,6Z,10E,14Z,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aR,6Z,10E,14Z,15aS)-6,14-dimethyl-3-methylidene-2-oxidanylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aR,6Z,10E,14Z,15aS)-2-keto-6,14-dimethyl-3-methylene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O4/c1-13-6-4-8-16(19(21)22)9-5-7-14(2)12-18-17(11-10-13)15(3)20(23)24-18/h6,9,12,17-18H,3-5,7-8,10-11H2,1-2H3,(H,21,22)/b13-6-,14-12-,16-9+/t17-,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SORYERHBQFTRIK-MDLRLGSJSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
330.18310931

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O4

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC(=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C/CC/C(=C\CC/C(=C\[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C)/C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.18310931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
5  25  6
6  26  5

$$$$
