NP-MRD: Showing NP-Card for n-(1-oxo-1-{[(8z,10z,16z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-23-(methylsulfanyl)-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl)cyclohexanecarboximidic acid (NP0260400)

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Record Information

Version

2.0

Created at

2022-09-08 02:33:32 UTC

Updated at

2022-09-08 02:33:33 UTC

NP-MRD ID

NP0260400

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

N-(1-oxo-1-{[(8Z,10Z,16Z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-23-(methylsulfanyl)-2-azabicyclo[18.3.1]Tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl)cyclohexanecarboximidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N-(1-oxo-1-{[(8Z,10Z,16Z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-23-(methylsulfanyl)-2-azabicyclo[18.3.1]Tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl)cyclohexanecarboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082204332D          

 48 50  0  0  0  0            999 V2000
    6.1064    1.5863    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
   10.5716   -3.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9542   -5.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7481   -6.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7491   -5.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3378   -5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1317   -6.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327   -5.3913    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
   14.1337   -4.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7225   -4.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163   -5.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7214   -5.9692    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
    3.5155   -3.0989    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
    3.5558   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636   -0.9448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -0.9215    0.0000 C   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
    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
    4.7649   -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
  4  3  1  4  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  0  0  0  0
 17 15  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  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
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 42  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  3 48  1  0  0  0  0
M  END

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
   -3.3630    1.9145   -1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940    2.6951   -0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528    2.6178    0.3441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4181    3.9569    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    4.4381    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042    4.2899    1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1857   -0.9165   -3.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2525    1.7991   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7856    2.1859    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  1  0
  4  3  1  0
 25 20  1  0
 39 42  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  6
 48 99  1  0
 48100  1  0
 47 98  1  0
 44 97  1  0
 34 90  1  0
 34 91  1  0
 33 88  1  0
 33 89  1  0
 32 87  1  0
 31 84  1  0
 31 85  1  0
 31 86  1  0
 28 82  1  1
 29 83  1  0
 26 78  1  1
 27 79  1  0
 27 80  1  0
 27 81  1  0
 11 61  1  6
 10 59  1  0
 10 60  1  0
  9 58  1  0
  8 57  1  0
  7 56  1  0
  6 55  1  0
  5 54  1  0
  4 53  1  0
 15 62  1  6
 16 63  1  0
 16 64  1  0
 16 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 36 92  1  0
 38 93  1  0
 41 94  1  0
 41 95  1  0
 41 96  1  0
M  END


  Mrv1652309082204332D          

 48 50  0  0  0  0            999 V2000
    6.1064    1.5863    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
   10.5716   -3.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9542   -5.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7481   -6.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7491   -5.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3378   -5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1317   -6.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327   -5.3913    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
   14.1337   -4.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7225   -4.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163   -5.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7214   -5.9692    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
    3.5155   -3.0989    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
    3.5558   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636   -0.9448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -0.9215    0.0000 C   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
    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
    4.7649   -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
  4  3  1  4  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  0  0  0  0
 17 15  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  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
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 42  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  3 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260400

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(O)=NC2=C(O)C(CC\C=C(C)/C(O)C(C)C(C\C=C/C=C\C=C1)OC(=O)C(C)N=C(O)C1CCCCC1)=CC(O)=C2SC

> <INCHI_IDENTIFIER>
InChI=1S/C37H52N2O8S/c1-23-15-14-18-27-21-29(40)35(48-5)32(34(27)43)39-31(41)22-28(46-4)19-12-7-6-8-13-20-30(24(2)33(23)42)47-37(45)25(3)38-36(44)26-16-10-9-11-17-26/h6-8,12-13,15,19,21,24-26,28,30,33,40,42-43H,9-11,14,16-18,20,22H2,1-5H3,(H,38,44)(H,39,41)/b7-6-,13-8-,19-12?,23-15-

> <INCHI_KEY>
JYAJEGBJMODZBK-GBCFKBIDSA-N

> <FORMULA>
C37H52N2O8S

> <MOLECULAR_WEIGHT>
684.89

> <EXACT_MASS>
684.344437816

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.22674581976409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
8.129733586

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.729176360574549

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.747506036905885

> <JCHEM_PKA_STRONGEST_BASIC>
1.7294579497537506

> <JCHEM_POLAR_SURFACE_AREA>
161.4

> <JCHEM_REFRACTIVITY>
196.66740000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      11.399   2.961   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      19.734  -7.239   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      20.448  -9.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.063 -11.301   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      21.932  -9.397   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      23.031 -10.476   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      22.646 -11.967   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      24.514 -10.064   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.899  -8.573   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.383  -8.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.482  -9.239   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.097 -10.730   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.613 -11.143   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       6.562  -5.785   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.830  -4.430   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.291  -4.386   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.637  -3.118   0.000  0.00  0.00           C+0
HETATM   40  S   UNK     0       5.905  -1.764   0.000  0.00  0.00           S+0
HETATM   41  C   UNK     0       4.366  -1.720   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.177  -3.162   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.909  -4.517   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.448  -4.560   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0       8.894  -1.416   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       9.973  -0.317   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.047   0.914   0.000  0.00  0.00           O+0
HETATM   48  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   48                                                  
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   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   45                                                  
CONECT   43   42   35   44                                                  
CONECT   44   43                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    3                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Value	Source
N-(1-oxo-1-{[(8Z,10Z,16Z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-23-(methylsulfanyl)-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl)cyclohexanecarboximidate	Generator
N-(1-oxo-1-{[(8Z,10Z,16Z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-23-(methylsulphanyl)-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl)cyclohexanecarboximidate	Generator
N-(1-oxo-1-{[(8Z,10Z,16Z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-23-(methylsulphanyl)-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl)cyclohexanecarboximidic acid	Generator

Chemical Formula

C₃₇H₅₂N₂O₈S

Average Mass

684.8900 Da

Monoisotopic Mass

684.34444 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(O)=NC2=C(O)C(CC\C=C(C)/C(O)C(C)C(C\C=C/C=C\C=C1)OC(=O)C(C)N=C(O)C1CCCCC1)=CC(O)=C2SC

InChI Identifier

InChI=1S/C37H52N2O8S/c1-23-15-14-18-27-21-29(40)35(48-5)32(34(27)43)39-31(41)22-28(46-4)19-12-7-6-8-13-20-30(24(2)33(23)42)47-37(45)25(3)38-36(44)26-16-10-9-11-17-26/h6-8,12-13,15,19,21,24-26,28,30,33,40,42-43H,9-11,14,16-18,20,22H2,1-5H3,(H,38,44)(H,39,41)/b7-6-,13-8-,19-12?,23-15-

InChI Key

JYAJEGBJMODZBK-GBCFKBIDSA-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 n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Alanine or derivatives
Aryl thioether
Thiophenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkylarylthioether
Benzenoid
Cyclic carboximidic acid
Secondary alcohol
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	8.13	ChemAxon
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	1.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.4 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	196.67 m³·mol⁻¹	ChemAxon
Polarizability	74.23 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

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

139587688

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1-oxo-1-{[(8z,10z,16z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-23-(methylsulfanyl)-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl)cyclohexanecarboximidic acid (NP0260400)

MOL for NP0260400 (n-(1-oxo-1-{[(8z,10z,16z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-23-(methylsulfanyl)-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl)cyclohexanecarboximidic acid)

3D MOL for NP0260400 (n-(1-oxo-1-{[(8z,10z,16z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-23-(methylsulfanyl)-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl)cyclohexanecarboximidic acid)

3D SDF for NP0260400 (n-(1-oxo-1-{[(8z,10z,16z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-23-(methylsulfanyl)-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl)cyclohexanecarboximidic acid)

3D-SDF for NP0260400 (n-(1-oxo-1-{[(8z,10z,16z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-23-(methylsulfanyl)-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl)cyclohexanecarboximidic acid)

PDB for NP0260400 (n-(1-oxo-1-{[(8z,10z,16z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-23-(methylsulfanyl)-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl)cyclohexanecarboximidic acid)

3D PDB for NP0260400 (n-(1-oxo-1-{[(8z,10z,16z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-23-(methylsulfanyl)-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl)cyclohexanecarboximidic acid)

SMILES for NP0260400 (n-(1-oxo-1-{[(8z,10z,16z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-23-(methylsulfanyl)-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl)cyclohexanecarboximidic acid)

INCHI for NP0260400 (n-(1-oxo-1-{[(8z,10z,16z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-23-(methylsulfanyl)-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl)cyclohexanecarboximidic acid)

Structure for NP0260400 (n-(1-oxo-1-{[(8z,10z,16z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-23-(methylsulfanyl)-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl)cyclohexanecarboximidic acid)

3D Structure for NP0260400 (n-(1-oxo-1-{[(8z,10z,16z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-23-(methylsulfanyl)-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl)cyclohexanecarboximidic acid)