168013576
  -OEChem-04282423592D

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M  END
> <PUBCHEM_COMPOUND_CID>
168013576

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAaIAAAA0aNECAAASAGDAAAAAGgAACAAAD1SwgAMCCAAABgAIAIAQAAAAAAAAAAAAAAEAAAAREBIAAAAiQAAFAAAHAAHK6PyPgAAAAAAAAADAAAYAACAAAYAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-8-hydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-tetrahydropyran]-19-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-8-hydroxy-5',7,9,13-tetramethyl-19-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-oxane]one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>,4<I>S</I>,5&apos;<I>R</I>,6<I>R</I>,7<I>S</I>,8<I>R</I>,9<I>S</I>,12<I>S</I>,13<I>R</I>,16<I>S</I>,18<I>S</I>)-16-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-5&apos;,7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0<SUP>2,9</SUP>.0<SUP>4,8</SUP>.0<SUP>13,18</SUP>]icosane-6,2&apos;-oxane]-19-one

> <PUBCHEM_IUPAC_NAME>
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-5',7,9,13-tetramethyl-8-oxidanyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-8-hydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-tetrahydropyran]-19-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H62O14/c1-17-6-11-38(48-16-17)19(3)39(47)27(53-38)14-23-21-13-25(41)24-12-20(7-9-36(24,4)22(21)8-10-37(23,39)5)50-35-33(31(45)29(43)26(15-40)51-35)52-34-32(46)30(44)28(42)18(2)49-34/h17-24,26-35,40,42-47H,6-16H2,1-5H3/t17-,18+,19-,20+,21-,22+,23+,24-,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-,36-,37+,38-,39+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YUEKLGTXAIEKQP-YEPAZZDDSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
754.41395665

> <PUBCHEM_MOLECULAR_FORMULA>
C39H62O14

> <PUBCHEM_MOLECULAR_WEIGHT>
754.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@]2([C@H]([C@@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O)C)OC1

> <PUBCHEM_CACTVS_TPSA>
214

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
754.41395665

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
53

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
22

> <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>
26  1  6
49  12  5
50  13  5
52  14  6
15  29  5
16  54  6
18  55  5
19  56  6
17  2  5
20  57  6
23  32  5
24  34  6
28  67  6
40  41  6
45  47  5
37  5  5
42  5  5
51  53  5
43  7  6
48  7  6
44  8  5
46  9  6

$$$$
