156599156
  -OEChem-04292400402D

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M  END
> <PUBCHEM_COMPOUND_CID>
156599156

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAaIAAAA0aJECAAASAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAAAAAgREAIAAQAiQAAFwAAPAAPA4PwPgAAAAAAAAADAAAQQADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-tetrahydropyran]-14-yl]oxy-6-methyl-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(2S,3R,4R,5S,6S)-2-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethyl-14-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-ene-6,2'-oxane]yl]oxy]-6-methyl-3-oxanyl]oxy]-3,5-dihydroxy-6-methyl-4-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-4,5-dihydroxy-2-[(1<I>S</I>,2<I>S</I>,4<I>S</I>,5&apos;<I>R</I>,6<I>S</I>,7<I>S</I>,8<I>R</I>,9<I>S</I>,12<I>S</I>,13<I>R</I>,14<I>R</I>,16<I>R</I>)-16-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]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3S,4R,5R,6S)-2-methyl-6-[(2R,3R,4S,5R,6R)-6-methyl-4,5-bis(oxidanyl)-2-[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethyl-16-oxidanyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-ene-6,2'-tetrahydropyran]-14-yl]oxy-6-methyl-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H64O13/c1-18-10-13-41(48-17-18)19(2)30-28(54-41)16-27-25-9-8-23-14-24(43)15-29(40(23,7)26(25)11-12-39(27,30)6)52-38-36(33(46)31(44)20(3)50-38)53-37-34(47)35(51-22(5)42)32(45)21(4)49-37/h8,18-21,24-38,43-47H,9-17H2,1-7H3/t18-,19+,20-,21+,24-,25-,26+,27+,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KSIVGTKSVYIZEB-USIXAYGESA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
764.43469209

> <PUBCHEM_MOLECULAR_FORMULA>
C41H64O13

> <PUBCHEM_MOLECULAR_WEIGHT>
764.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)O)OC(=O)C)O)C)C)C)OC1

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

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
764.43469209

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
54

> <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>
25  1  6
48  10  6
49  11  6
51  12  5
14  26  6
15  55  5
16  56  5
17  57  6
18  58  5
19  59  5
22  30  5
24  33  6
29  3  6
40  3  5
38  41  5
36  4  6
44  46  5
50  52  6
42  6  6
47  6  5
43  7  5
45  8  5

$$$$
