NP-MRD: Showing NP-Card for n-[(2r)-1-oxo-1-{[(6z,8z,10z,16z)-3,15,24-trihydroxy-5-methoxy-14,16-dimethyl-21,22-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24)-heptaen-13-yl]oxy}propan-2-yl]cyclohexanecarboximidic acid (NP0256126)

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Record Information

Version

1.0

Created at

2022-09-07 20:51:04 UTC

Updated at

2022-09-07 20:51:05 UTC

NP-MRD ID

NP0256126

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2r)-1-oxo-1-{[(6z,8z,10z,16z)-3,15,24-trihydroxy-5-methoxy-14,16-dimethyl-21,22-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24)-heptaen-13-yl]oxy}propan-2-yl]cyclohexanecarboximidic acid

Description

N-(Cyclohexylcarbonyl)-D-alanine 11-ester with 19-hydroxyansatrienol A (all-xi)- 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. Based on a literature review very few articles have been published on N-(Cyclohexylcarbonyl)-D-alanine 11-ester with 19-hydroxyansatrienol A (all-xi)-.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222512D          

 47 49  0  0  1  0            999 V2000
    7.5338    1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394    1.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984    0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   -0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879   -0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5333   -1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7541   -2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7309   -2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4656   -3.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9819   -4.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5706   -4.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3655   -4.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9542   -5.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716   -3.8783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9829   -3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3665   -3.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9553   -4.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7491   -5.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7501   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9563   -3.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7512   -2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3399   -3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1337   -4.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3389   -4.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226   -4.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149   -5.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465   -5.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7073   -5.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224   -5.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376   -5.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236   -4.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -4.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771   -3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -3.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -2.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -2.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -2.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -3.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -3.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7649   -0.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    0.2226    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
 44 38  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  3 47  1  0  0  0  0
M  END

     RDKit          3D

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   -1.6896    4.5643    0.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    3.1778    0.2998 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7554    2.8650    2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    2.6921    3.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    1.5467    3.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    0.2252    3.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6497    3.4760   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    2.9696    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    1.5881    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -2.9416    1.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
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 23 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 37 91  1  0
M  END


  Mrv1652309072222512D          

 47 49  0  0  1  0            999 V2000
    7.5338    1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394    1.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984    0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   -0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879   -0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5333   -1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7541   -2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7309   -2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4656   -3.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9819   -4.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5706   -4.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3655   -4.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9542   -5.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716   -3.8783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9829   -3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3665   -3.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9553   -4.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7491   -5.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7501   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9563   -3.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7512   -2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3399   -3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1337   -4.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3389   -4.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226   -4.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149   -5.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465   -5.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7073   -5.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224   -5.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376   -5.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236   -4.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -4.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771   -3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -3.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -2.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -2.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -2.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -3.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -3.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7649   -0.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    0.2226    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
 44 38  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  3 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(O)=NC2=CC(=O)C(=O)C(CC\C=C(C)/C(O)C(C)C(C\C=C/C=C\C=C/1)OC(=O)[C@@H](C)N=C(O)C1CCCCC1)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C36H48N2O9/c1-22-14-13-18-27-33(42)28(21-29(39)34(27)43)38-31(40)20-26(46-4)17-11-6-5-7-12-19-30(23(2)32(22)41)47-36(45)24(3)37-35(44)25-15-9-8-10-16-25/h5-7,11-12,14,17,21,23-26,30,32,41-42H,8-10,13,15-16,18-20H2,1-4H3,(H,37,44)(H,38,40)/b6-5-,12-7-,17-11-,22-14-/t23?,24-,26?,30?,32?/m1/s1

> <INCHI_KEY>
HYWXXXJZXNFLKQ-VMVMLMRHSA-N

> <FORMULA>
C36H48N2O9

> <MOLECULAR_WEIGHT>
652.785

> <EXACT_MASS>
652.335981134

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.3149777726675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R)-1-oxo-1-{[(6Z,8Z,10Z,16Z)-3,15,24-trihydroxy-5-methoxy-14,16-dimethyl-21,22-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24)-heptaen-13-yl]oxy}propan-2-yl]cyclohexanecarboximidic acid

> <JCHEM_LOGP>
5.056500365570674

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.139082625474513

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8033630631869455

> <JCHEM_PKA_STRONGEST_BASIC>
2.1203740275512084

> <JCHEM_POLAR_SURFACE_AREA>
175.30999999999997

> <JCHEM_REFRACTIVITY>
184.17310000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-1-oxo-1-{[(6Z,8Z,10Z,16Z)-3,15,24-trihydroxy-5-methoxy-14,16-dimethyl-21,22-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24)-heptaen-13-yl]oxy}propan-2-yl]cyclohexanecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      14.063   3.086   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.767   2.254   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.839   0.716   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.370   0.558   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.788  -0.045   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.964  -1.039   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.795  -2.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.208  -3.819   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.164  -5.358   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.669  -6.817   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.766  -8.064   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.865  -9.143   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.349  -8.731   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.448  -9.809   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.734  -7.239   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.635  -6.161   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      21.218  -6.827   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      22.316  -7.906   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.932  -9.397   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      23.800  -7.494   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.185  -6.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.669  -5.590   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.768  -6.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.383  -8.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.899  -8.573   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.536  -8.990   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.268 -10.345   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.087  -9.512   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.387 -11.022   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.548  -9.584   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.390 -11.116   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.057  -9.199   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.746  -8.392   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.731  -7.234   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.102  -5.828   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.909  -4.517   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.448  -4.560   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.177  -3.162   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.637  -3.118   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.830  -4.430   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.291  -4.386   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.562  -5.785   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.755  -7.096   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0       8.894  -1.416   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       9.973  -0.317   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.047   0.914   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.328   0.416   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   11   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35   43                                                  
CONECT   43   42                                                            
CONECT   44   38   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    3                                                       
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈N₂O₉

Average Mass

652.7850 Da

Monoisotopic Mass

652.33598 Da

IUPAC Name

N-[(2R)-1-oxo-1-{[(6Z,8Z,10Z,16Z)-3,15,24-trihydroxy-5-methoxy-14,16-dimethyl-21,22-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24)-heptaen-13-yl]oxy}propan-2-yl]cyclohexanecarboximidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(O)=NC2=CC(=O)C(=O)C(CC\C=C(C)/C(O)C(C)C(C\C=C/C=C\C=C/1)OC(=O)[C@@H](C)N=C(O)C1CCCCC1)=C2O

InChI Identifier

InChI=1S/C36H48N2O9/c1-22-14-13-18-27-33(42)28(21-29(39)34(27)43)38-31(40)20-26(46-4)17-11-6-5-7-12-19-30(23(2)32(22)41)47-36(45)24(3)37-35(44)25-15-9-8-10-16-25/h5-7,11-12,14,17,21,23-26,30,32,41-42H,8-10,13,15-16,18-20H2,1-4H3,(H,37,44)(H,38,40)/b6-5-,12-7-,17-11-,22-14-/t23?,24-,26?,30?,32?/m1/s1

InChI Key

HYWXXXJZXNFLKQ-VMVMLMRHSA-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
N-acyl-alpha amino acid or derivatives
Alanine or derivatives
Alpha-amino acid or derivatives
Vinylogous acid
Vinylogous amide
Carboxamide group
Carboxylic acid ester
Ketone
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Cyclic ketone
Monocarboxylic acid or derivatives
Ether
Enol
Dialkyl ether
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.06	ChemAxon
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	2.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	175.31 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	184.17 m³·mol⁻¹	ChemAxon
Polarizability	68.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

57489745

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6449099

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2r)-1-oxo-1-{[(6z,8z,10z,16z)-3,15,24-trihydroxy-5-methoxy-14,16-dimethyl-21,22-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24)-heptaen-13-yl]oxy}propan-2-yl]cyclohexanecarboximidic acid (NP0256126)

MOL for NP0256126 (n-[(2r)-1-oxo-1-{[(6z,8z,10z,16z)-3,15,24-trihydroxy-5-methoxy-14,16-dimethyl-21,22-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24)-heptaen-13-yl]oxy}propan-2-yl]cyclohexanecarboximidic acid)

3D MOL for NP0256126 (n-[(2r)-1-oxo-1-{[(6z,8z,10z,16z)-3,15,24-trihydroxy-5-methoxy-14,16-dimethyl-21,22-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24)-heptaen-13-yl]oxy}propan-2-yl]cyclohexanecarboximidic acid)

3D SDF for NP0256126 (n-[(2r)-1-oxo-1-{[(6z,8z,10z,16z)-3,15,24-trihydroxy-5-methoxy-14,16-dimethyl-21,22-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24)-heptaen-13-yl]oxy}propan-2-yl]cyclohexanecarboximidic acid)

3D-SDF for NP0256126 (n-[(2r)-1-oxo-1-{[(6z,8z,10z,16z)-3,15,24-trihydroxy-5-methoxy-14,16-dimethyl-21,22-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24)-heptaen-13-yl]oxy}propan-2-yl]cyclohexanecarboximidic acid)

PDB for NP0256126 (n-[(2r)-1-oxo-1-{[(6z,8z,10z,16z)-3,15,24-trihydroxy-5-methoxy-14,16-dimethyl-21,22-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24)-heptaen-13-yl]oxy}propan-2-yl]cyclohexanecarboximidic acid)

3D PDB for NP0256126 (n-[(2r)-1-oxo-1-{[(6z,8z,10z,16z)-3,15,24-trihydroxy-5-methoxy-14,16-dimethyl-21,22-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24)-heptaen-13-yl]oxy}propan-2-yl]cyclohexanecarboximidic acid)

SMILES for NP0256126 (n-[(2r)-1-oxo-1-{[(6z,8z,10z,16z)-3,15,24-trihydroxy-5-methoxy-14,16-dimethyl-21,22-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24)-heptaen-13-yl]oxy}propan-2-yl]cyclohexanecarboximidic acid)

INCHI for NP0256126 (n-[(2r)-1-oxo-1-{[(6z,8z,10z,16z)-3,15,24-trihydroxy-5-methoxy-14,16-dimethyl-21,22-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24)-heptaen-13-yl]oxy}propan-2-yl]cyclohexanecarboximidic acid)

Structure for NP0256126 (n-[(2r)-1-oxo-1-{[(6z,8z,10z,16z)-3,15,24-trihydroxy-5-methoxy-14,16-dimethyl-21,22-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24)-heptaen-13-yl]oxy}propan-2-yl]cyclohexanecarboximidic acid)

3D Structure for NP0256126 (n-[(2r)-1-oxo-1-{[(6z,8z,10z,16z)-3,15,24-trihydroxy-5-methoxy-14,16-dimethyl-21,22-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24)-heptaen-13-yl]oxy}propan-2-yl]cyclohexanecarboximidic acid)