14605197
  -OEChem-04292400352D

 59 64  0     1  0  0  0  0  0999 V2000
    2.1290   -0.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031   -2.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -3.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    1.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    2.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    3.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4074   -0.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    2.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -1.6734    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.7016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5018   -1.8884    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7128   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -1.7765    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.2016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9737   -2.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7984    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.2984    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7160    2.3399    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6140    2.8677    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5161    2.3468    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1646   -1.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833   -2.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8448   -2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406   -3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5636   -2.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208   -3.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747   -2.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730   -2.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -2.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -3.2817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862   -1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -0.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    0.4843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    1.6043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    2.9599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    3.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    2.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    3.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844    3.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    4.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7863    2.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9953   -1.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444   -3.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597   -2.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2088   -4.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7664   -4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 23  1  0  0  0  0
  7 50  1  0  0  0  0
  8 24  1  0  0  0  0
  8 53  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  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
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 33  2  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14605197

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
843

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAABgAaIAAAA0SIAABogSAEiRAAAAGgAACAAAD1SwmAMyCIAABgCIAqDSCAACAAAkAAAIiAEACMgZNjaANRiicQAl4AEPqYfK7PzPgAAAAAAAAAAAAAAAAAAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6,7-dihydroxy-5-(hydroxymethyl)-10-methyl-14-oxo-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methyl benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [6,7-dihydroxy-5-(hydroxymethyl)-10-methyl-14-oxo-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[6,7-dihydroxy-5-(hydroxymethyl)-10-methyl-14-oxo-2,4,9,11-tetraoxapentacyclo[10.4.1.0<SUP>1,10</SUP>.0<SUP>3,8</SUP>.0<SUP>15,17</SUP>]heptadecan-17-yl]methyl benzoate

> <PUBCHEM_IUPAC_NAME>
[6,7-dihydroxy-5-(hydroxymethyl)-10-methyl-14-oxo-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methyl benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(hydroxymethyl)-10-methyl-6,7-bis(oxidanyl)-14-oxidanylidene-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methyl benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid (6,7-dihydroxy-14-keto-10-methyl-5-methylol-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl)methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26O10/c1-21-23(33-20-18(32-21)17(27)16(26)14(9-24)30-20)8-12-13(25)7-15(31-21)22(12,23)10-29-19(28)11-5-3-2-4-6-11/h2-6,12,14-18,20,24,26-27H,7-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
AGRYIZUKIKYUFX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
462.15259702

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26O10

> <PUBCHEM_MOLECULAR_WEIGHT>
462.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12C3(CC4C3(C(O1)CC4=O)COC(=O)C5=CC=CC=C5)OC6C(O2)C(C(C(O6)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12C3(CC4C3(C(O1)CC4=O)COC(=O)C5=CC=CC=C5)OC6C(O2)C(C(C(O6)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.15259702

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <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>
11  18  3
12  14  3
13  14  3
15  17  3
16  20  3
25  27  3
28  29  8
28  30  8
29  31  8
22  3  3
30  32  8
31  33  8
32  33  8
21  6  3
23  7  3
24  8  3

$$$$
