126939
  -OEChem-04282423122D

 79 84  0     1  0  0  0  0  0999 V2000
    6.0538    2.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0442   -1.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0120    0.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877    4.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8885    4.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1557   -0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    2.6466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 19  2  1  6  0  0  0
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 21  3  1  6  0  0  0
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 29 58  1  0  0  0  0
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 41 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126939

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAaIAAAA0YMEAAAASAGDRgAAAGgAACAAADxSwmAMyDIAABkCIAqjSiAICCAAkIAAIiAFGCMgcNhIENQ6CWSClwBEMKYOK7vzvgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2S,4R,5S,6S,9S,10S,11R,13R,18S,20R)-4-acetoxy-6-(3-furyl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1S,2S,4R,5S,6S,9S,10S,11R,13R,18S,20R)-4-acetyloxy-6-(3-furanyl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]eicosan-20-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>,9<I>S</I>,10<I>S</I>,11<I>R</I>,13<I>R</I>,18<I>S</I>,20<I>R</I>)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0<SUP>1,13</SUP>.0<SUP>2,10</SUP>.0<SUP>5,9</SUP>]icosan-20-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1S,2S,4R,5S,6S,9S,10S,11R,13R,18S,20R)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2S,4R,5S,6S,9S,10S,11R,13R,18S,20R)-4-acetyloxy-6-(furan-3-yl)-5,10,14-trimethyl-11,15,18-tris(oxidanyl)-3,8-bis(oxidanylidene)-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1S,2S,4R,5S,6S,9S,10S,11R,13R,18S,20R)-4-acetoxy-6-(3-furyl)-11,15,18-trihydroxy-3,8-diketo-5,10,14-trimethyl-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]eicosan-20-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H38O11/c1-13(31)40-21-10-20(35)30-12-39-26(37)28(21,4)18(30)9-19(34)29(5)23-17(33)8-16(15-6-7-38-11-15)27(23,3)25(41-14(2)32)22(36)24(29)30/h6-7,11,16,18-21,23-26,34-35,37H,8-10,12H2,1-5H3/t16-,18-,19+,20-,21+,23+,24-,25-,26?,27-,28?,29-,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GEHGAWHOBGXBGC-MIUHORAWSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
574.24141202

> <PUBCHEM_MOLECULAR_FORMULA>
C30H38O11

> <PUBCHEM_MOLECULAR_WEIGHT>
574.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C4C(=O)CC5C6=COC=C6)C)OC(=O)C)C)O)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@@H]1C[C@@H]([C@@]23COC(C1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@H]4C(=O)C[C@H]5C6=COC=C6)C)OC(=O)C)C)O)C)O)O

> <PUBCHEM_CACTVS_TPSA>
170

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
574.24141202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12  22  5
13  29  5
14  42  6
15  43  6
16  44  6
17  32  3
18  33  6
19  2  6
27  34  6
21  3  6
34  35  8
34  36  8
35  39  8
23  4  6
25  5  6
28  7  3
9  36  8
9  39  8

$$$$
