102510758
  -OEChem-04292400362D

100105  0     1  0  0  0  0  0999 V2000
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 41  1  1  1  0  0  0
  2 26  2  0  0  0  0
  3 40  1  0  0  0  0
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 42  6  1  6  0  0  0
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 43  7  1  1  0  0  0
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 45  8  1  6  0  0  0
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 24 59  1  0  0  0  0
 25 28  1  0  0  0  0
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 31 72  1  0  0  0  0
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 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 37  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
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 34 40  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 80  1  0  0  0  0
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 37 84  1  0  0  0  0
 38 85  1  0  0  0  0
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 38 87  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 41 42  1  0  0  0  0
 41 91  1  0  0  0  0
 42 43  1  0  0  0  0
 42 92  1  0  0  0  0
 43 45  1  0  0  0  0
 43 94  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  1  0  0  0
 44 95  1  0  0  0  0
 45 96  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102510758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[[(3<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>S</I>,11<I>S</I>,12<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-11-carboxy-4,4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,14<I>b</I>-heptamethyl-14-oxo-2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14<I>a</I>-dodecahydro-1<I>H</I>-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21+,22+,23+,24+,25-,26+,27-,29-,32-,33+,34+,35-,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HLDYLAJAWSKPFZ-QHTHLUDZSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
646.37169792

> <PUBCHEM_MOLECULAR_FORMULA>
C36H54O10

> <PUBCHEM_MOLECULAR_WEIGHT>
646.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)C(=O)C=C5C3(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
171

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
646.37169792

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

> <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>
25  1  5
41  1  5
11  27  5
12  29  5
13  47  6
14  30  6
15  48  6
20  53  6
21  38  5
34  39  6
44  46  5
42  6  6
43  7  5
45  8  6

$$$$
