162642281
  -OEChem-04292400112D

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M  END
> <PUBCHEM_COMPOUND_CID>
162642281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1800

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAASJAAAA8YIAABIAAAADB4AAAHgAACAAAD1ThmgY+jJIIFkCoAjj3zACCiCA1IiAI2CE+bNgNJ37MtZuGeejn4BHL6cfb+f4PgAAAAAAAAADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22,24-pentaacetoxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-furancarboxylic acid [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-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>,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>R</I>,24<I>R</I>,25<I>S</I>)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-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 furan-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22,24-pentaacetyloxy-3,13,14,25-tetramethyl-25-oxidanyl-6,15-bis(oxidanylidene)-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
furan-3-carboxylic acid [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22,24-pentaacetoxy-25-hydroxy-6,15-diketo-3,13,14,25-tetramethyl-2,5,16-trioxa-9-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/C41H47NO19/c1-18-19(2)35(48)60-32-30(56-21(4)44)34(59-24(7)47)40(17-54-36(49)25-11-13-52-15-25)33(58-23(6)46)29(55-20(3)43)28-31(57-22(5)45)41(40,39(32,9)51)61-38(28,8)16-53-37(50)27-14-42-12-10-26(18)27/h10-15,18-19,28-34,51H,16-17H2,1-9H3/t18?,19?,28-,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YEUMGQWGGSDHAE-PWIKAHHMSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
857.27422827

> <PUBCHEM_MOLECULAR_FORMULA>
C41H47NO19

> <PUBCHEM_MOLECULAR_WEIGHT>
857.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C6=COC=C6)OC(=O)C)OC(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C6=COC=C6)OC(=O)C)OC(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
266

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
857.27422827

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
61

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
21  1  5
19  57  8
19  60  8
24  2  5
20  58  8
20  61  8
22  32  6
23  62  6
27  35  6
26  3  6
30  67  6
25  4  6
43  53  3
49  55  3
28  5  6
51  56  8
51  57  8
52  54  8
52  58  8
54  59  8
56  60  8
59  61  8
29  6  6
31  8  6

$$$$
