156600281
  -OEChem-04282423212D

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M  END
> <PUBCHEM_COMPOUND_CID>
156600281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAaIAAAA0aNECAAASAGDAAAAAGgAACAAADxSwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHA4PwPgAAAAAAAAADAAAYAACCAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6S,16S)-15-hydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-tetrahydropyran]-16-yl]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R,6S)-2-[[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(6S,16S)-15-hydroxy-5',7,9,13-tetramethyl-16-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-oxane]yl]oxy]-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-2-[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6<I>S</I>,16<I>S</I>)-15-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]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6S,16S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2S,3S,4R,5S,6S)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-2-[(6S,16S)-5',7,9,13-tetramethyl-15-oxidanyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-oxan-3-yl]oxy-oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-2-[(6S,16S)-15-hydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-tetrahydropyran]-16-yl]oxy-6-methylol-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3/t17?,18?,19?,20?,21?,22?,23?,24-,25?,26-,27-,28?,29-,30+,31+,32+,33-,34-,35+,36-,37?,38?,39-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZGVRGXGXZKITGK-YLKXKUIGSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
756.42960671

> <PUBCHEM_MOLECULAR_FORMULA>
C39H64O14

> <PUBCHEM_MOLECULAR_WEIGHT>
756.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)OC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC[C@]2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(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)CO)O)O)O)O)C)C)C)OC1

> <PUBCHEM_CACTVS_TPSA>
217

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
756.42960671

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
53

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

> <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>
28  1  5
49  11  6
50  12  5
52  13  6
15  30  3
16  22  3
17  27  3
18  25  3
19  24  3
20  33  3
21  22  3
25  36  3
26  29  3
35  3  6
41  3  6
34  4  3
40  42  3
45  47  6
51  53  5
43  6  5
48  6  5
44  7  6
46  8  6

$$$$
