477608
  -OEChem-04282423262D

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    6.4666    1.3035    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 24  3  1  6  0  0  0
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 26  5  1  6  0  0  0
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 27  6  1  6  0  0  0
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 29  8  1  6  0  0  0
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 52 53  2  0  0  0  0
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 53 98  1  0  0  0  0
 54 99  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
477608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAASAAAAA8YIAABIAAAADBgAAAHgAACAAAD1zhngY+iJIIFgCoAzT3TACCgCA1AiAI2CE4bNgJNvrAtZmGcYhnwAHL6cf8+f6PgAAAAAAAAADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23S,24R)-18,19,21,22-tetraacetoxy-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23S,24R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,3<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>,18<I>R</I>,19<I>R</I>,20<I>R</I>,21<I>S</I>,22<I>R</I>,23<I>S</I>,24<I>R</I>)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0<SUP>1,20</SUP>.0<SUP>3,23</SUP>.0<SUP>7,12</SUP>]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

> <PUBCHEM_IUPAC_NAME>
[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23S,24R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23S,24R)-18,19,21,22-tetraacetyloxy-3,13,14,25-tetramethyl-24,25-bis(oxidanyl)-6,15-bis(oxidanylidene)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23S,24R)-18,19,21,22-tetraacetoxy-24,25-dihydroxy-6,15-diketo-3,13,14,25-tetramethyl-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-26(50-19(5)40)30(52-21(7)42)35(14-47-17(3)38)29(51-20(6)41)25(49-18(4)39)23-27(43)36(35,34(28,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3/t15-,16-,23+,25+,26-,27+,28-,29+,30-,33-,34?,35+,36-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NKTOESKXBIEREY-RRFKVAGVSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
763.26874897

> <PUBCHEM_MOLECULAR_FORMULA>
C36H45NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
763.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3(C2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
247

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
763.26874897

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
54

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
18  50  8
18  54  8
19  23  5
22  2  5
20  30  6
21  55  6
25  33  6
28  60  6
24  3  6
23  4  3
40  49  6
45  51  5
48  50  8
48  52  8
26  5  6
52  53  8
53  54  8
27  6  6
29  8  6

$$$$
