13845827
  -OEChem-04292400392D

 82 87  0     1  0  0  0  0  0999 V2000
    4.7184    1.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    5.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151    6.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021    1.3252    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0380    0.8219    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0260   -0.2197    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9260   -0.7439    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8228    2.9080    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8140    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5678    1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869    3.4113    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6539    3.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619    0.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0272    3.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6719    4.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -3.8750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.1350   -4.8750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -5.3750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  2 26  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
13845827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAQAAAAA0YMGCAAAYAADAAAAAGgAACAAADxSwgAMCCAAABgCIAqDSCAAAAAAgAAAACAEAAEgRFBIAIQAiUAAFgAAPIQPI7PyPgAAAAAAAAADAAAYAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[6-(3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[6-[(3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl)oxy]-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[6-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]heptadecanyl]-2<I>H</I>-furan-5-one

> <PUBCHEM_IUPAC_NAME>
3-[6-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[6-[4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-9,13-dimethyl-17-oxidanylidene-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[6-(3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-17-keto-9,13-dimethyl-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H44O8/c1-16-23(32)25(35-4)24(33)26(37-16)38-19-6-9-28(2)18(14-19)5-11-30-12-7-20(17-13-22(31)36-15-17)29(3,27(30)34)10-8-21(28)30/h13,16,18-21,23-26,32-33H,5-12,14-15H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
SWTJRDUVJNXNMX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
532.30361836

> <PUBCHEM_MOLECULAR_FORMULA>
C30H44O8

> <PUBCHEM_MOLECULAR_WEIGHT>
532.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC45C3CCC(C4=O)(C(CC5)C6=CC(=O)OC6)C)C)O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC45C3CCC(C4=O)(C(CC5)C6=CC(=O)OC6)C)C)O)OC)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
532.30361836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
12

> <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  15  3
11  24  3
12  18  3
13  27  3
26  2  3
31  2  3
21  28  3
35  37  3
33  5  3
34  7  3
36  8  3
9  14  3

$$$$
