NP-MRD: Showing NP-Card for 11-chloro-15,21,23-trihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate (NP0246763)

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Record Information

Version

2.0

Created at

2022-09-07 08:20:23 UTC

Updated at

2022-09-07 08:20:23 UTC

NP-MRD ID

NP0246763

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-chloro-15,21,23-trihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate

Description

AC1L8I09 belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. AC1L8I09 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191521002D          

 51 54  0  0  0  0            999 V2000
   -0.2190   -4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -3.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684   -2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792   -1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -0.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545    0.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834    1.8298    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    2.0023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    2.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591    1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    2.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    1.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    2.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    3.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2575    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -2.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -1.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 44 51  1  0  0  0  0
M  END

     RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
   -5.0775    5.0829    1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    4.9790    0.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    3.8191    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7509    1.6158    2.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    1.4487    1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8965    3.6171    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130    4.9526   -0.6282 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.8343    3.8841   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8373   -0.7154   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -0.1360   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    0.5714   -1.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106   -0.2953    0.0160 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7877    0.0635    1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455    0.4618   -0.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3107    1.9205   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5752   -0.1762   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504   -1.4235   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    0.5574   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2290    1.5392    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9406   -0.3728   -1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -1.9254   -2.1139 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2939   -2.0610   -3.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7291   -2.3954   -1.8963 C   0  0  2  0  0  0  0  0  0  0  0  0
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 25 27  1  0
 15 28  1  0
 28 29  1  6
 28 30  1  0
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  6  5  1  0
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 50100  1  1
 51101  1  0
  4 55  1  0
  1 52  1  0
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  1 54  1  0
  6 56  1  0
 11 57  1  0
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 11 59  1  0
 14 60  1  0
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 29 78  1  0
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 31 80  1  6
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 33 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  6
 35 86  1  0
 35 87  1  0
 37 88  1  0
 38 89  1  0
M  END


  Mrv1533004191521002D          

 51 54  0  0  0  0            999 V2000
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   -5.2545    0.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9424    2.0023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    2.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591    1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    2.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    1.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    2.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    3.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -2.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -1.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 44 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246763

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C=CC=C(C)C(O)C2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)C(C)C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C36H50ClN3O11/c1-18(2)32(43)39(7)21(5)33(44)50-27-16-28(41)40(8)23-14-22(15-24(47-9)29(23)37)30(42)19(3)12-11-13-26(48-10)36(46)17-25(49-34(45)38-36)20(4)31-35(27,6)51-31/h11-15,18,20-21,25-27,30-31,42,46H,16-17H2,1-10H3,(H,38,45)

> <INCHI_KEY>
CJFMMFRLGXTVGK-UHFFFAOYSA-N

> <FORMULA>
C36H50ClN3O11

> <MOLECULAR_WEIGHT>
736.26

> <EXACT_MASS>
735.3133871

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
75.46811962010247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-chloro-15,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-(N,2-dimethylpropanamido)propanoate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
3.1948844276666666

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.704709216319483

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.331899958520294

> <JCHEM_PKA_STRONGEST_BASIC>
-1.302283446738076

> <JCHEM_POLAR_SURFACE_AREA>
176.7

> <JCHEM_REFRACTIVITY>
186.71630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-chloro-15,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-(N,2-dimethylpropanamido)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -0.409  -7.797   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.217  -6.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.688  -5.145   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.219  -5.306   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.124  -4.060   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.656  -4.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.561  -2.975   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.093  -3.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.935  -1.568   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.403  -1.407   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.840  -0.322   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.372  -0.483   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.277   0.763   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.808   0.602   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -10.714   1.848   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.650   2.170   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -8.556   3.416   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0      -6.119   2.331   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.214   1.085   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -5.493   3.738   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -6.425   4.964   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.826   3.986   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.097   2.630   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.795   5.131   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.388   4.504   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.055   5.274   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.279   4.504   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.279   2.964   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.613   5.274   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.613   6.814   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       3.946   4.504   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.946   2.964   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.280   5.274   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.280   6.814   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.614   4.504   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.947   5.274   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.614   2.964   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.549   2.973   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.437   4.038   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.012   3.067   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.699   1.689   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.245   0.161   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.770  -0.058   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.340  -1.085   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.967  -2.492   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.061  -3.738   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.844  -4.984   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0       1.470  -3.577   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       2.097  -2.170   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.628  -2.009   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.191  -0.924   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   11                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   25   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   38   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45    3   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   44                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Value	Source
11-Chloro-15,21,23-trihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-(N,2-dimethylpropanamido)propanoic acid	Generator

Chemical Formula

C₃₆H₅₀ClN₃O₁₁

Average Mass

736.2600 Da

Monoisotopic Mass

735.31339 Da

IUPAC Name

11-chloro-15,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-(N,2-dimethylpropanamido)propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C=CC=C(C)C(O)C2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)C(C)C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2

InChI Identifier

InChI=1S/C36H50ClN3O11/c1-18(2)32(43)39(7)21(5)33(44)50-27-16-28(41)40(8)23-14-22(15-24(47-9)29(23)37)30(42)19(3)12-11-13-26(48-10)36(46)17-25(49-34(45)38-36)20(4)31-35(27,6)51-31/h11-15,18,20-21,25-27,30-31,42,46H,16-17H2,1-10H3,(H,38,45)

InChI Key

CJFMMFRLGXTVGK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Alpha-amino acid ester
Macrolactam
Alanine or derivatives
Alpha-amino acid or derivatives
Anisole
Alkyl aryl ether
1,3-oxazinane
Aryl chloride
Aryl halide
Benzenoid
Oxazinane
Carbamic acid ester
Tertiary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Lactam
Carbonic acid derivative
Alkanolamine
Oxacycle
Azacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Alcohol
Organic oxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organochloride
Organic nitrogen compound
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.26	ALOGPS
logP	3.19	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.33	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	176.7 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	186.72 m³·mol⁻¹	ChemAxon
Polarizability	75.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

426671

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-chloro-15,21,23-trihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate (NP0246763)

MOL for NP0246763 (11-chloro-15,21,23-trihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

3D MOL for NP0246763 (11-chloro-15,21,23-trihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

3D SDF for NP0246763 (11-chloro-15,21,23-trihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

3D-SDF for NP0246763 (11-chloro-15,21,23-trihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

PDB for NP0246763 (11-chloro-15,21,23-trihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

3D PDB for NP0246763 (11-chloro-15,21,23-trihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

SMILES for NP0246763 (11-chloro-15,21,23-trihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

INCHI for NP0246763 (11-chloro-15,21,23-trihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

Structure for NP0246763 (11-chloro-15,21,23-trihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)

3D Structure for NP0246763 (11-chloro-15,21,23-trihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl 2-(n,2-dimethylpropanamido)propanoate)