162946842
  -OEChem-04292400152D

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M  END
> <PUBCHEM_COMPOUND_CID>
162946842

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAaIAAAA0aJECAAASAGCAAAAAGgAACAAAD1SwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFwAAPAAPA4PwPgAAAAAAAAADAAAYAADAAAYQADAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-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>]icos-18-ene-6,2&apos;-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H62O13/c1-18-8-13-39(47-17-18)19(2)27-25(52-39)15-38(46)24-7-6-21-14-22(9-11-36(21,4)23(24)10-12-37(27,38)5)49-35-33(31(44)29(42)26(16-40)50-35)51-34-32(45)30(43)28(41)20(3)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
NSZNCLIIQOMCSO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
738.41904203

> <PUBCHEM_MOLECULAR_FORMULA>
C39H62O13

> <PUBCHEM_MOLECULAR_WEIGHT>
738.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(C(C3C(O2)CC4(C3(CCC5C4CC=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>
CC1CCC2(C(C3C(O2)CC4(C3(CCC5C4CC=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_CACTVS_TPSA>
197

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
738.41904203

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
21

> <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>
48  11  3
49  12  3
51  13  3
14  26  3
16  22  3
17  27  3
18  20  3
19  23  3
15  2  3
22  30  3
24  33  3
25  31  3
39  40  3
36  4  3
41  4  3
44  46  3
50  52  3
42  6  3
47  6  3
43  7  3
45  8  3

$$$$
