6440548
  -OEChem-09292208502D

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M  END
> <PUBCHEM_COMPOUND_CID>
6440548

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAABIAAAAAAAwYMEAAAAaIACBQAAAHgAQCAAAD3zhmAYyCILABgCIAqHSGAKCAAAkAAAIiIFIDMgLNj6AtRmGcQhn9gGbuYfa7PzPgAAAAAAAAABCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetoxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenyl-propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methyl-1-oxobut-2-enyl]amino]-1-oxo-3-phenylpropoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>S</I>,7<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>R</I>,15<I>S</I>)-4-acetyloxy-1,9,12-trihydroxy-15-[(2<I>R</I>,3<I>S</I>)-2-hydroxy-3-[[(<I>E</I>)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0<SUP>3,10</SUP>.0<SUP>4,7</SUP>]heptadec-13-en-2-yl] benzoate

> <PUBCHEM_IUPAC_NAME>
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[[(E)-2-methylbut-2-enoyl]amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetoxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenyl-propanoyl]oxy-11-keto-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H51NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31-34,36,46-48,53H,19-21H2,1-7H3,(H,44,50)/b22-8+/t27-,28-,29+,31-,32+,33+,34-,36-,41+,42-,43+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ADDGUHVEJPNWQZ-GJKIWTKTSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
789.33604068

> <PUBCHEM_MOLECULAR_FORMULA>
C43H51NO13

> <PUBCHEM_MOLECULAR_WEIGHT>
789.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O

> <PUBCHEM_CACTVS_TPSA>
215

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
789.33604068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
57

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
40  12  5
43  14  5
15  58  5
17  28  6
18  59  5
16  2  5
19  3  5
39  41  8
39  42  8
20  4  6
41  44  8
42  45  8
44  46  8
45  46  8
47  48  8
47  49  8
48  51  8
49  52  8
21  5  6
51  54  8
52  54  8
29  7  6
30  8  5

$$$$
