20056194
  -OEChem-04232403052D

 83 88  0     1  0  0  0  0  0999 V2000
   11.7293    1.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3283    3.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6719    3.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -2.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0134   -1.5620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8353    0.0954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9051   -0.9439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0358   -1.0912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7048    0.6688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6058    0.2349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0923   -1.7134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8689    0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9631   -0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681   -2.8410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8436   -1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1152   -2.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6997   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4990    1.4117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4823    1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864   -3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1058    2.4256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5068    0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144   -1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4310    1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438   -1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1349   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058    2.4256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2006   -3.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610   -1.8263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1400   -3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352   -3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6560    2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630   -1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7140   -2.5269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9605   -1.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2985   -0.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9425    1.1383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9237    1.3747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6215   -3.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6165   -3.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2767   -4.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538   -3.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0777    2.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2015    2.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9208    3.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0212    3.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
 22  2  1  1  0  0  0
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 28  3  1  1  0  0  0
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 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 28  1  0  0  0  0
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 23 55  1  0  0  0  0
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 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
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 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
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 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
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 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
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 34 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20056194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
951

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYMGDBIAAAADAAAAAGgAACAAADxSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAAREBIAAAACQAAEAAAHAAHI6PyPgAAAAAAAAADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,4<I>S</I>,5<I>R</I>,8<I>S</I>,11<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>,18<I>S</I>,20<I>R</I>,21<I>R</I>,24<I>R</I>)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.0<SUP>1,18</SUP>.0<SUP>4,17</SUP>.0<SUP>5,14</SUP>.0<SUP>8,13</SUP>]tetracosane-11-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-5,8,11,14,17,24-hexamethyl-20,21-bis(oxidanyl)-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O5/c1-18-29-8-7-19-26(4,20(29)15-22(31)30(18,34)35-17-29)12-14-28(6)21-16-25(3,23(32)33)10-9-24(21,2)11-13-27(19,28)5/h18-22,31,34H,7-17H2,1-6H3,(H,32,33)/t18-,19+,20+,21-,22-,24-,25-,26-,27-,28+,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JPAXVSRGFJVPEU-XCIUXINDSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
488.35017463

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O5

> <PUBCHEM_MOLECULAR_WEIGHT>
488.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C23CCC4C(C2CC(C1(OC3)O)O)(CCC5(C4(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2C[C@H]([C@@]1(OC3)O)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.35017463

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  37  5
11  18  5
12  38  6
15  32  6
19  33  5
22  2  5
28  3  5
30  34  6
6  24  6
7  25  6
8  36  5
9  27  5

$$$$
