53316351
  -OEChem-05042417492D

 75 78  0     1  0  0  0  0  0999 V2000
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    8.1229    1.9447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    0.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.3358    0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7333   -3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7071    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
 14  2  1  1  0  0  0
  2 53  1  0  0  0  0
  3 13  2  0  0  0  0
 24  4  1  6  0  0  0
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 20 52  1  0  0  0  0
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 22 25  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 57  1  0  0  0  0
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 27 59  1  0  0  0  0
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 36 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
947

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABAAAAHgAQCAAAD3zhmAYyCILABgCIAiHSGAACAAAgAAAIiIEIAIgINDaAsRGGcAAm9gCIuAf+2OOPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,2R,3Z,5R,7S,9Z,11R,12S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R,2R,3Z,5R,7S,9Z,11R,12S,15R,16S)-5,12-dihydroxy-5,7,13,14-tetramethyl-18-oxo-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,2<I>R</I>,3<I>Z</I>,5<I>R</I>,7<I>S</I>,9<I>Z</I>,11<I>R</I>,12<I>S</I>,15<I>R</I>,16<I>S</I>)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.0<SUP>1,15</SUP>]octadeca-3,9,13-trien-2-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1R,2R,3Z,5R,7S,9Z,11R,12S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,2R,3Z,5R,7S,9Z,11R,12S,15R,16S)-5,7,13,14-tetramethyl-5,12-bis(oxidanyl)-18-oxidanylidene-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R,2R,3Z,5R,7S,9Z,11R,12S,15R,16S)-16-benzyl-5,12-dihydroxy-18-keto-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18,23-27,33,35H,10,16-17H2,1-5H3,(H,31,34)/b13-9-,15-14-/t18-,23-,24-,25+,26-,27+,29-,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WFSYATBEJTUDQA-XMFKKRFLSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
493.28282334

> <PUBCHEM_MOLECULAR_FORMULA>
C30H39NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
493.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC=CC2C(C(=C(C3C2(C(C=CC(C1)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C/C=C\[C@H]2[C@@H](C(=C([C@@H]3[C@@]2([C@@H](/C=C\[C@](C1)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)C)O

> <PUBCHEM_CACTVS_TPSA>
95.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
493.28282334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
11  1  5
10  16  5
14  2  5
21  29  8
21  30  8
26  32  6
29  34  8
30  35  8
34  36  8
35  36  8
24  4  6
7  13  5
8  37  5
9  38  6

$$$$