71434078
  -OEChem-05112400522D

 78 79  0     1  0  0  0  0  0999 V2000
    5.2684   -2.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583   -0.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    2.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676    1.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929   -1.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6338    0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    1.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697    2.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6338   -1.4535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    3.2183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344   -2.3172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.4273   -0.6101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9017   -2.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7202    1.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790    2.0629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7678   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2684   -3.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7543    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0357    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2038    3.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3060    2.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1707   -1.1435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1993    1.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5726    3.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    3.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12  1  1  6  0  0  0
  1 26  1  0  0  0  0
 15  2  1  1  0  0  0
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 23  3  1  6  0  0  0
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 27  4  1  6  0  0  0
  4 36  1  0  0  0  0
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  9 67  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 34  1  0  0  0  0
 11 77  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 18  1  6  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
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 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 22  2  3  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
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 23 56  1  0  0  0  0
 24 30  1  0  0  0  0
 25 29  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 32  1  0  0  0  0
 27 57  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 64  1  0  0  0  0
 32 33  2  3  0  0  0
 32 65  1  0  0  0  0
 33 38  1  0  0  0  0
 33 69  1  0  0  0  0
 35 37  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 38  2  3  0  0  0
 37 39  1  0  0  0  0
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 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71434078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADRyhgAICCALABgCIAqVSWACAAAAgAgAICAGAAEkJFBIAoSAMUAAExACLocOYyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
carbamic acid [(8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(8<I>S</I>,9<I>S</I>,12<I>S</I>,13<I>R</I>,14<I>S</I>,16<I>R</I>)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,12S,13R,14S,16R)-19-azanyl-8,14-dimethoxy-4,10,12,16-tetramethyl-13-oxidanyl-3,20,22-tris(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbamic acid [(8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-3,20,22-triketo-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,33H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/t14-,16+,21+,22+,24-,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XYFFWTYOFPSZRM-NEGVDHAJSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
545.27371521

> <PUBCHEM_MOLECULAR_FORMULA>
C28H39N3O8

> <PUBCHEM_MOLECULAR_WEIGHT>
545.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)N)C)OC)OC(=O)N)C)C)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)N)C)OC)OC(=O)N)C)C)O)OC

> <PUBCHEM_CACTVS_TPSA>
180

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
545.27371521

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
14  18  6
16  20  5
19  22  1
15  2  5
23  3  6
32  33  1
37  38  1
27  4  6

$$$$