131846146
 OpenBabel05082101102D

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M  END
>  <PUBCHEM_COMPOUND_CID>
131846146

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1290

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAEiQAAaNEiRA0aIEABIkSJGgAAAAAGgAACAAAD1SggAICCAAABgCIAgDSCAIAAAAgAAAAAAFAAAgBABYAAQQCQAAF4AACAAHK7PzPgAAAAAAAAADCAAYQADCAAYQADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hydroxy-14-(1-hydroxy-1-methyl-ethyl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-14-isopropenyl-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-(1-methylethenyl)-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1<SUP>9,12</SUP>.0<SUP>3,5</SUP>.0<SUP>5,13</SUP>]tetradecane-6,11-dione;(1<I>R</I>,3<I>R</I>,5<I>S</I>,8<I>S</I>,9<I>R</I>,12<I>S</I>,13<I>R</I>,14<I>R</I>)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.1<SUP>9,12</SUP>.0<SUP>3,5</SUP>.0<SUP>5,13</SUP>]tetradecane-6,11-dione

>  <PUBCHEM_IUPAC_NAME>
1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
13-methyl-1-oxidanyl-14-(2-oxidanylpropan-2-yl)-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,9R,12S,13R,14R)-13-methyl-1-oxidanyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hydroxy-14-(1-hydroxy-1-methyl-ethyl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-quinone;(1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-14-isopropenyl-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-quinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t;6-,7+,8-,9-,10-,13-,14-,15+/m.1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
VJKUPQSHOVKBCO-DMRKGALJSA-N

>  <PUBCHEM_EXACT_MASS>
602.199941

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H34O13

>  <PUBCHEM_MOLECULAR_WEIGHT>
602.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O

>  <PUBCHEM_CACTVS_TPSA>
191

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
602.199941

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
43

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
14  32  3
15  19  3
17  35  5
19  23  3
18  2  5
22  46  6
24  36  3
25  50  5
28  37  3
29  55  5
21  3  3
30  56  6
33  39  6
16  5  3
27  6  3
20  7  5

$$$$
