73347308
  -OEChem-10112120442D

 82 88  0     1  0  0  0  0  0999 V2000
    7.5515    1.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485   -0.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2864   -2.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    1.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284    2.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    1.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041    3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -0.5202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9632   -0.0863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1613   -0.0863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1857    0.8886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5622    1.6704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8328   -0.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9388    0.8886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9684   -1.5576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7630   -1.6990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5622    1.6704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3066   -0.5940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8245   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911   -1.9694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5586    0.0607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9485    0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    2.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -1.1299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9723   -1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   -2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9629   -3.5278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21  3  1  1  0  0  0
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 37 38  1  0  0  0  0
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 38 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73347308

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAEgAAAaIAAAA0QAAABogSAADAAAAAGgAACAAADVSggAICCAAABgCIAoBSAAIAAAAgAAAAAAFAAAgRFBYAIQAiQAAF4AAHIAHK7PzOgAAAAAAAAADCAAYQADCAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-10,11-dihydroxy-9-(hydroxymethyl)-4-isopropenyl-2,13,15-trimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(1-methylethenyl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>,7<I>S</I>,9<I>R</I>,10<I>S</I>,11<I>S</I>,13<I>S</I>,14<I>R</I>,15<I>R</I>,23<I>S</I>,25<I>R</I>)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.1<SUP>4,23</SUP>.1<SUP>5,23</SUP>.0<SUP>1,6</SUP>.0<SUP>7,9</SUP>.0<SUP>11,25</SUP>]heptacosan-12-one

> <PUBCHEM_IUPAC_NAME>
(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-9-(hydroxymethyl)-2,13,15-trimethyl-10,11-bis(oxidanyl)-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-10,11-dihydroxy-4-isopropenyl-2,13,15-trimethyl-9-methylol-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H44O8/c1-15(2)26-13-17(4)30-20-23(26)36-28(37-26,38-30)12-10-8-6-7-9-11-16(3)19-18(5)22(32)29(34,21(19)30)25(33)27(14-31)24(20)35-27/h16-21,23-25,31,33-34H,1,6-14H2,2-5H3/t16-,17-,18+,19+,20-,21-,23-,24+,25-,26-,27+,28-,29-,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YTMZOVBDBJZQRD-RSRQXKISSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
532.30361836

> <PUBCHEM_MOLECULAR_FORMULA>
C30H44O8

> <PUBCHEM_MOLECULAR_WEIGHT>
532.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCCCCCC23OC4C5C6C(O6)(C(C7(C(C1C(C7=O)C)C5(O2)C(CC4(O3)C(=C)C)C)O)O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CCCCCCC[C@]23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H](C7=O)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)O)CO

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
532.30361836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
10  39  6
11  40  5
12  41  6
13  24  6
14  42  5
16  26  5
17  27  6
19  45  6
9  2  5
22  29  6
25  31  6
21  3  5
15  5  6
18  6  6

$$$$
