21637633
  -OEChem-04282422562D

102108  0     1  0  0  0  0  0999 V2000
    6.6437    3.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673    4.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5369   -5.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0635    3.1456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9396    1.6007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0270   -0.0085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7955    3.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9021   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9117    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9237    1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -2.2536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0245   -1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
 17  2  1  1  0  0  0
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 33  3  1  1  0  0  0
 39  3  1  1  0  0  0
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 40  6  1  6  0  0  0
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 41  7  1  1  0  0  0
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 44100  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21637633

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAASAAAAA0YMGCBIAAAEjAAAAAGgAACAAAD1SwgAMCCAAABgCAACBCAAAAAAAgAAAICAAAAAgRFAIAIQAiUAAFgAAPIAPA4PwPgAAAAAAAAADCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-2-[[(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>)-2-hydroxy-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-en-10-yl]oxy]-6-methyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-2-oxidanyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,13,20,20-hexamethyl-9-methylol-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H58O8/c1-20-26(39)27(40)28(41)29(43-20)44-25-10-11-31(4)21(32(25,5)18-37)8-12-33(6)22(31)9-13-36-23-16-30(2,3)14-15-35(23,19-42-36)24(38)17-34(33,36)7/h9,13,20-29,37-41H,8,10-12,14-19H2,1-7H3/t20-,21-,22-,23-,24+,25+,26+,27+,28-,29+,31+,32+,33-,34+,35-,36+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WSSVJIGMYVWUJL-WMYDXDAXSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
618.41316880

> <PUBCHEM_MOLECULAR_FORMULA>
C36H58O8

> <PUBCHEM_MOLECULAR_WEIGHT>
618.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
618.41316880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
16

> <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  23  5
11  29  5
12  45  5
13  22  5
14  46  6
15  32  5
18  50  6
17  2  5
28  38  5
33  3  5
39  3  5
42  44  5
40  6  6
41  7  5
43  8  5
9  25  6

$$$$
