56589232
  -OEChem-04232403372D

 83 86  0     1  0  0  0  0  0999 V2000
   11.5942   -1.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1362   -3.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -2.2847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9617   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9550    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6810    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7152   -3.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1403    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6345   -0.2583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6429    1.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193    0.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5388    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9966   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 41  1  0  0  0  0
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 31 74  1  0  0  0  0
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 33 77  1  0  0  0  0
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 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
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 36 38  2  0  0  0  0
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 37 39  2  0  0  0  0
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 38 82  1  0  0  0  0
 39 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56589232

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
974

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAAAAAAAAAAAAAAAAAAAAAAAA8QIEAAAAAAACBAAAAHgAQAAAADxzhmAYyCIPABACIAiXSWACCAAAgAgAIiIEIBIgIJD6AsRGGMAhn9gCIqAed34LPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (3R,4aR,5R,7R)-3-[2-(benzylamino)-2-oxo-ethyl]-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4aR,5R,7R)-7-tert-butyl-1-[2-(1-cyclohexenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[(phenylmethyl)amino]ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (3<I>R</I>,4<I>a</I><I>R</I>,5<I>R</I>,7<I>R</I>)-3-[2-(benzylamino)-2-oxoethyl]-7-<I>tert</I>-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (3R,4aR,5R,7R)-3-[2-(benzylamino)-2-oxoethyl]-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-[(phenylmethyl)amino]ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4aR,5R,7R)-3-[2-(benzylamino)-2-keto-ethyl]-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-2-keto-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H44N2O5/c1-22-32(30(37)38-5)20-25(18-28(35)33-21-24-14-10-7-11-15-24)29(36)34(17-16-23-12-8-6-9-13-23)26(32)19-27(39-22)31(2,3)4/h7,10-12,14-15,19,22,25,27H,6,8-9,13,16-18,20-21H2,1-5H3,(H,33,35)/t22-,25+,27-,32+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PIPYNSBMRCFRKC-PICMWPILSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
536.32502251

> <PUBCHEM_MOLECULAR_FORMULA>
C32H44N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
536.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2(CC(C(=O)N(C2=CC(O1)C(C)(C)C)CCC3=CCCCC3)CC(=O)NCC4=CC=CC=C4)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@]2(C[C@@H](C(=O)N(C2=C[C@@H](O1)C(C)(C)C)CCC3=CCCCC3)CC(=O)NCC4=CC=CC=C4)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
84.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
536.32502251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10  18  6
12  19  6
13  44  5
34  35  8
34  36  8
35  37  8
36  38  8
37  39  8
38  39  8
8  17  6

$$$$