71906
  -OEChem-04252408092D

 62 66  0     1  0  0  0  0  0999 V2000
    5.2320    1.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    3.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -4.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.3336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5000    1.8336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3821    0.2921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4840   -0.2356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    2.8336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4794    1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    2.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   -1.3206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3340   -0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153   -1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   -1.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    2.8336    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4883   -1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    3.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -3.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    4.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099    0.7313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -0.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    1.6549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    2.3866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    1.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    1.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    0.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -0.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822    2.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109    3.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -0.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    0.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    2.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    2.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.7967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688   -1.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -1.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    3.4536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -1.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -1.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -0.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727   -0.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -1.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -2.8898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   -3.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732   -3.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101    2.7510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7087    3.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.6997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    4.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    4.9536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781    4.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  2  0  0  0  0
  4 27  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
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  1  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  6  0  0  0
  9 13  1  0  0  0  0
  9 21  1  1  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  1  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 26  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 28  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71906

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
771

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEABIAAAGDQAAAAGgAAAAAAD0SwgAMCCAAABACIAqBSAAIAAAAgAAAACAFAAEgQABIAAQQiAAAFgAAMAQPKzPDPgAAAAAAAAACAAAYAADAAAYQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,10R,11S,14S,15R)-15-acetyl-17-ethyl-10,14-dimethyl-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,10R,11S,14S,15R)-15-acetyl-17-ethyl-10,14-dimethyl-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]eicos-5-en-7-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,10<I>R</I>,11<I>S</I>,14<I>S</I>,15<I>R</I>)-15-acetyl-17-ethyl-10,14-dimethyl-16,18-dioxapentacyclo[13.3.2.0<SUP>1,14</SUP>.0<SUP>2,11</SUP>.0<SUP>5,10</SUP>]icos-5-en-7-one

> <PUBCHEM_IUPAC_NAME>
(1R,2R,10R,11S,14S,15R)-15-acetyl-17-ethyl-10,14-dimethyl-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,10R,11S,14S,15R)-15-ethanoyl-17-ethyl-10,14-dimethyl-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,10R,11S,14S,15R)-15-acetyl-17-ethyl-10,14-dimethyl-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]eicos-5-en-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34O4/c1-5-20-27-23(15(2)25)12-13-24(28-20)19-7-6-16-14-17(26)8-10-21(16,3)18(19)9-11-22(23,24)4/h14,18-20H,5-13H2,1-4H3/t18-,19+,20?,21-,22+,23-,24+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MQSDUYIXZDSLSZ-QSDCUGRSSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
386.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
386.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1OC23CCC(C2(CCC4C3CCC5=CC(=O)CCC45C)C)(O1)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1O[C@@]23CC[C@]([C@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)(O1)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.24570956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5  1  6
14  22  5
19  24  3
6  16  5
7  29  5
8  30  6
9  21  5

$$$$