46902089
  -OEChem-05132417482D

 80 84  0     1  0  0  0  0  0999 V2000
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   10.5938   -0.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6591    3.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46902089

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
942

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAASIAAAAwYMAAAAAAAEjAAAAAGgAACAAAD1SwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAEgRFBYAIQACUAAFoAAOMQOA4PwPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3aS,3bR,5aS,9aS,9bR,11aS)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)-3b,6,6,9a-tetramethyl-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e]benzofuran-11a-yl]methyl 3-hydroxybutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxybutanoic acid [(3aS,3bR,5aS,9aS,9bR,11aS)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)-3b,6,6,9a-tetramethyl-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e]benzofuran-11a-yl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>a</I><I>S</I>,3<I>b</I><I>R</I>,5<I>a</I><I>S</I>,9<I>a</I><I>S</I>,9<I>b</I><I>R</I>,11<I>a</I><I>S</I>)-2-(2-hydroxy-5-oxo-2<I>H</I>-furan-3-yl)-3<I>b</I>,6,6,9<I>a</I>-tetramethyl-2,3,3<I>a</I>,4,5,5<I>a</I>,7,8,9,9<I>b</I>,10,11-dodecahydronaphtho[2,1-e][1]benzofuran-11<I>a</I>-yl]methyl 3-hydroxybutanoate

> <PUBCHEM_IUPAC_NAME>
[(3aS,3bR,5aS,9aS,9bR,11aS)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)-3b,6,6,9a-tetramethyl-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][1]benzofuran-11a-yl]methyl 3-hydroxybutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3aS,3bR,5aS,9aS,9bR,11aS)-3b,6,6,9a-tetramethyl-2-(2-oxidanyl-5-oxidanylidene-2H-furan-3-yl)-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][1]benzofuran-11a-yl]methyl 3-oxidanylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxybutyric acid [(3aS,3bR,5aS,9aS,9bR,11aS)-2-(2-hydroxy-5-keto-2H-furan-3-yl)-3b,6,6,9a-tetramethyl-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e]benzofuran-11a-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H44O7/c1-17(30)13-23(31)34-16-29-12-8-21-27(4)10-6-9-26(2,3)20(27)7-11-28(21,5)22(29)15-19(36-29)18-14-24(32)35-25(18)33/h14,17,19-22,25,30,33H,6-13,15-16H2,1-5H3/t17?,19?,20-,21+,22-,25?,27-,28+,29+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CNOLKJVBUJUUQA-HZZPTJJVSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
504.30870374

> <PUBCHEM_MOLECULAR_FORMULA>
C29H44O7

> <PUBCHEM_MOLECULAR_WEIGHT>
504.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)OCC12CCC3C4(CCCC(C4CCC3(C1CC(O2)C5=CC(=O)OC5O)C)(C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(=O)OC[C@]12CC[C@@H]3[C@]4(CCCC([C@@H]4CC[C@]3([C@@H]1CC(O2)C5=CC(=O)OC5O)C)(C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.30870374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  22  5
11  38  6
12  39  6
13  26  5
25  29  3
30  4  3
35  7  3
8  21  5
9  37  6

$$$$