3037643
  -OEChem-06252205252D

103109  0     1  0  0  0  0  0999 V2000
    7.5097    3.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5333    4.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5369   -3.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9056    1.0764    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8930   -0.0085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6615    3.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0176    2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7681   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8436   -1.6847    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
 18  2  1  6  0  0  0
  2 80  1  0  0  0  0
  3 34  1  0  0  0  0
 40  3  1  1  0  0  0
  4 36  1  0  0  0  0
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 41  6  1  6  0  0  0
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 42  7  1  1  0  0  0
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 44  8  1  6  0  0  0
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 31 35  1  0  0  0  0
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 31 71  1  0  0  0  0
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 42 44  1  0  0  0  0
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 43 44  1  0  0  0  0
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 45100  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3037643

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAASAAAAA0YMGCBIAAAEjAAAAAGgAACAAAD1SwgAMCCAAABgCAACBCAAAAAAAgAAAICAAAAAgRFAIAIQAiUAAFgAAPIAPA4PwPgAAAAAAAAADCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S,6R)-2-[[(2R,4S,5R,13S,18S)-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-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S,6R)-2-[[(2R,4S,5R,13S,18S)-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-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[[(2<I>R</I>,4<I>S</I>,5<I>R</I>,13<I>S</I>,18<I>S</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-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S,6R)-2-[[(2R,4S,5R,13S,18S)-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-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,4S,5R,13S,18S)-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]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-[[(2R,4S,5R,13S,18S)-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-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H58O9/c1-30(2)13-14-35-19-43-36(23(35)15-30)12-8-22-31(3)10-9-25(45-29-28(42)27(41)26(40)20(17-37)44-29)32(4,18-38)21(31)7-11-33(22,5)34(36,6)16-24(35)39/h8,12,20-29,37-42H,7,9-11,13-19H2,1-6H3/t20-,21?,22?,23+,24-,25?,26-,27+,28-,29+,31+,32?,33-,34+,35?,36?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FWBQWFPKLKJKLW-GIZUOXSOSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
634.40808342

> <PUBCHEM_MOLECULAR_FORMULA>
C36H58O9

> <PUBCHEM_MOLECULAR_WEIGHT>
634.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC23COC4(C2C1)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(C(O7)CO)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(C(C1CC[C@@]3(C2C=CC45[C@]3(C[C@H](C6([C@@H]4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
634.40808342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <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  26  6
11  24  3
12  30  5
13  46  6
14  23  3
15  47  3
16  33  5
19  51  3
18  2  6
29  39  3
40  3  5
34  77  3
43  45  5
41  6  6
42  7  5
44  8  6

$$$$
