163321606
  -OEChem-04292400302D

102107  0     1  0  0  0  0  0999 V2000
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   10.1315   -3.3710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9013   -2.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0331   -2.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27  1  1  6  0  0  0
  1 90  1  0  0  0  0
 32  2  1  1  0  0  0
  2 91  1  0  0  0  0
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 41  4  1  1  0  0  0
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 42  7  1  6  0  0  0
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 43  8  1  1  0  0  0
  8100  1  0  0  0  0
 45  9  1  6  0  0  0
  9101  1  0  0  0  0
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 10102  1  0  0  0  0
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 46 99  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163321606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAADAAAAAGgAACAAAD1SwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAAgREBIAAQAiQAAFwAAPAAPK6PyPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1<I>R</I>,2<I>R</I>,4<I>a</I><I>S</I>,6<I>a</I><I>R</I>,6<I>a</I><I>S</I>,6<I>b</I><I>R</I>,8<I>a</I><I>R</I>,11<I>S</I>,12<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-1,11-dihydroxy-1,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-10-oxo-3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,11,12,13,14<I>b</I>-dodecahydro-2<I>H</I>-picene-4<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-1,11-bis(oxidanyl)-10-oxidanylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-1,11-dihydroxy-10-keto-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H56O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-27,29,37-41,44H,9-17H2,1-7H3/t18-,20+,21-,22+,23-,24-,25+,26-,27-,29+,32+,33-,34-,35-,36+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PTHJWWHWYWHNNN-ZLVZUGONSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
648.38734798

> <PUBCHEM_MOLECULAR_FORMULA>
C36H56O10

> <PUBCHEM_MOLECULAR_WEIGHT>
648.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(=O)C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H](C(=O)C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
174

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
648.38734798

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <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>
27  1  6
11  26  5
12  47  6
13  29  6
14  30  5
15  48  6
18  51  5
19  36  5
32  2  5
33  40  6
41  4  5
44  46  5
42  7  6
43  8  5
45  9  6

$$$$
