21594261
  -OEChem-04282422572D

 82 87  0     1  0  0  0  0  0999 V2000
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    2.6200   -0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9803    0.2643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6223    0.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6223    1.7712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9722   -0.7773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.5163    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5163    2.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4223    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -1.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6455    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542   -2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4223    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29  3  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
21594261

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
914

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYMGCBIAAAEjAAAAAGgAACAAAD1SggAICAAAABgCAACBCAAAAAAAgAAAICAAAAAgAFAIAIQACUAAFgAAIIAPAwPAPgAAAAAAAAADCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,4<I>S</I>,5<I>R</I>,8<I>R</I>,9<I>R</I>,10<I>S</I>,13<I>S</I>,14<I>R</I>,17<I>S</I>,18<I>R</I>)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0<SUP>1,18</SUP>.0<SUP>4,17</SUP>.0<SUP>5,14</SUP>.0<SUP>8,13</SUP>]tetracos-15-ene-2,10-diol

> <PUBCHEM_IUPAC_NAME>
(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-4,5,9,13,20,20-hexamethyl-9-methylol-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O4/c1-24(2)13-14-29-18-34-30(21(29)15-24)12-8-20-25(3)10-9-22(32)26(4,17-31)19(25)7-11-27(20,5)28(30,6)16-23(29)33/h8,12,19-23,31-33H,7,9-11,13-18H2,1-6H3/t19-,20-,21-,22+,23+,25+,26+,27-,28+,29-,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IUBQSOTVBGNWDI-CUMBFETHSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
472.35526001

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O4

> <PUBCHEM_MOLECULAR_WEIGHT>
472.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC23COC4(C2C1)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(C[C@@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O

> <PUBCHEM_CACTVS_TPSA>
69.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.35526001

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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  36  5
11  28  6
14  40  5
13  2  6
24  34  6
29  3  6
5  21  5
6  19  6
7  25  6
8  35  6
9  18  6

$$$$
