NP-MRD: Showing NP-Card for (3e,5r,7r,8s,9r,10r,11s,13s,15s,16r,18z,24s,25s)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1(28),3,18,20,26-pentaen-2-one (NP0190226)

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Record Information

Version

2.0

Created at

2022-09-04 06:51:53 UTC

Updated at

2022-09-04 06:51:53 UTC

NP-MRD ID

NP0190226

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,5r,7r,8s,9r,10r,11s,13s,15s,16r,18z,24s,25s)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1(28),3,18,20,26-pentaen-2-one

Description

(5R,7R,8S,9R,10R,11S,13S,15S,16R,18Z,24S,25S)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]Octacosa-1(28),3,18,20,26-pentaen-2-one belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. Based on a literature review very few articles have been published on (5R,7R,8S,9R,10R,11S,13S,15S,16R,18Z,24S,25S)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]Octacosa-1(28),3,18,20,26-pentaen-2-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042208512D          

 37 41  0  0  1  0            999 V2000
   -0.6437   -3.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856   -4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -4.2499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9708   -4.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -4.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5357   -5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -4.4394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6353   -3.7376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0262   -3.0111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5924   -2.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -3.6881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1092   -3.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001   -2.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247   -2.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156   -2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585   -3.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676   -4.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430   -4.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013   -5.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5751   -4.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504   -3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030   -3.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105   -5.7687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2351   -5.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -6.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533   -7.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287   -7.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950   -6.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -5.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -6.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -5.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -5.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -4.4146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8339   -3.9333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0705   -3.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8748   -2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  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  1  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 12 34  1  0  0  0  0
  7 34  1  0  0  0  0
 35  8  1  6  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  1  0  0  0
M  END


  Mrv1652309042208512D          

 37 41  0  0  1  0            999 V2000
   -0.6437   -3.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856   -4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -4.2499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9708   -4.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -4.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5357   -5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -4.4394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6353   -3.7376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0262   -3.0111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5924   -2.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -3.6881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1092   -3.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001   -2.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247   -2.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156   -2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585   -3.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676   -4.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430   -4.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013   -5.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5751   -4.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504   -3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030   -3.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105   -5.7687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2351   -5.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -6.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533   -7.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287   -7.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950   -6.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -5.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -6.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -5.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -5.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -4.4146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8339   -3.9333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0705   -3.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8748   -2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  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  1  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 12 34  1  0  0  0  0
  7 34  1  0  0  0  0
 35  8  1  6  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0190226

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1C[C@H]2C[C@@H]3[C@@H]([C@H]2[C@@H]1C)[C@H](O)C[C@@H]1\C=C\C(=O)C2=C(O)[C@@H](N=C2O)[C@@H](O)CCN=C(O)\C=C/C[C@@H]31

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N2O6/c1-3-15-11-17-12-19-18-5-4-6-23(35)30-10-9-21(33)27-28(36)26(29(37)31-27)20(32)8-7-16(18)13-22(34)25(19)24(17)14(15)2/h4,6-8,14-19,21-22,24-25,27,33-34,36H,3,5,9-13H2,1-2H3,(H,30,35)(H,31,37)/b6-4-,8-7+/t14-,15+,16+,17+,18-,19+,21+,22-,24+,25-,27+/m1/s1

> <INCHI_KEY>
ORNAXAMDOONKBX-UVHCMMGKSA-N

> <FORMULA>
C29H40N2O6

> <MOLECULAR_WEIGHT>
512.647

> <EXACT_MASS>
512.288637016

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.93052961919776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5R,7R,8S,9R,10R,11S,13S,15S,16R,18Z,24S,25S)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1(28),3,18,20,26-pentaen-2-one

> <JCHEM_LOGP>
1.4958699775171114

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.86726314603912

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9212908382593774

> <JCHEM_PKA_STRONGEST_BASIC>
6.791454324225115

> <JCHEM_POLAR_SURFACE_AREA>
142.94

> <JCHEM_REFRACTIVITY>
142.67090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5R,7R,8S,9R,10R,11S,13S,15S,16R,18Z,24S,25S)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1(28),3,18,20,26-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.201  -6.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.533  -7.818   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.003  -7.933   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.812  -9.243   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.308  -8.878   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.733  -9.462   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.729  -8.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.919  -6.977   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.649  -5.621   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.839  -4.311   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.188  -5.574   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.998  -6.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.537  -6.838   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.267  -5.482   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.806  -5.436   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.536  -4.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.616  -6.746   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.886  -8.102   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.347  -8.148   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.696  -9.412   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      14.140  -8.717   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      14.094  -7.178   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.312  -6.235   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.966 -10.768   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.505 -10.722   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.776 -12.078   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.046 -13.434   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      10.507 -13.481   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       9.697 -12.171   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.427 -10.814   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.158 -12.217   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.348 -10.907   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.078  -9.551   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.268  -8.241   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.423  -7.342   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.998  -6.758   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.633  -5.262   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   34                                                  
CONECT    8    7    9   35                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   12    7                                                  
CONECT   35    8    5   36                                                  
CONECT   36   35    3   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀N₂O₆

Average Mass

512.6470 Da

Monoisotopic Mass

512.28864 Da

IUPAC Name

(3E,5R,7R,8S,9R,10R,11S,13S,15S,16R,18Z,24S,25S)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1(28),3,18,20,26-pentaen-2-one

Traditional Name

(3E,5R,7R,8S,9R,10R,11S,13S,15S,16R,18Z,24S,25S)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1(28),3,18,20,26-pentaen-2-one

CAS Registry Number

Not Available

SMILES

CC[C@H]1C[C@H]2C[C@@H]3[C@@H]([C@H]2[C@@H]1C)[C@H](O)C[C@@H]1\C=C\C(=O)C2=C(O)[C@@H](N=C2O)[C@@H](O)CCN=C(O)\C=C/C[C@@H]31

InChI Identifier

InChI=1S/C29H40N2O6/c1-3-15-11-17-12-19-18-5-4-6-23(35)30-10-9-21(33)27-28(36)26(29(37)31-27)20(32)8-7-16(18)13-22(34)25(19)24(17)14(15)2/h4,6-8,14-19,21-22,24-25,27,33-34,36H,3,5,9-13H2,1-2H3,(H,30,35)(H,31,37)/b6-4-,8-7+/t14-,15+,16+,17+,18-,19+,21+,22-,24+,25-,27+/m1/s1

InChI Key

ORNAXAMDOONKBX-UVHCMMGKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Monoterpenoid
Vinylogous acid
Cyclic carboximidic acid
Cyclic alcohol
Secondary alcohol
Ketone
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Enol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	1.5	ChemAxon
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	6.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	142.94 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	142.67 m³·mol⁻¹	ChemAxon
Polarizability	54.93 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

81363677

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e,5r,7r,8s,9r,10r,11s,13s,15s,16r,18z,24s,25s)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1(28),3,18,20,26-pentaen-2-one (NP0190226)

MOL for NP0190226 ((3e,5r,7r,8s,9r,10r,11s,13s,15s,16r,18z,24s,25s)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1(28),3,18,20,26-pentaen-2-one)

3D MOL for NP0190226 ((3e,5r,7r,8s,9r,10r,11s,13s,15s,16r,18z,24s,25s)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1(28),3,18,20,26-pentaen-2-one)

3D SDF for NP0190226 ((3e,5r,7r,8s,9r,10r,11s,13s,15s,16r,18z,24s,25s)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1(28),3,18,20,26-pentaen-2-one)

3D-SDF for NP0190226 ((3e,5r,7r,8s,9r,10r,11s,13s,15s,16r,18z,24s,25s)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1(28),3,18,20,26-pentaen-2-one)

PDB for NP0190226 ((3e,5r,7r,8s,9r,10r,11s,13s,15s,16r,18z,24s,25s)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1(28),3,18,20,26-pentaen-2-one)

3D PDB for NP0190226 ((3e,5r,7r,8s,9r,10r,11s,13s,15s,16r,18z,24s,25s)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1(28),3,18,20,26-pentaen-2-one)

SMILES for NP0190226 ((3e,5r,7r,8s,9r,10r,11s,13s,15s,16r,18z,24s,25s)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1(28),3,18,20,26-pentaen-2-one)

INCHI for NP0190226 ((3e,5r,7r,8s,9r,10r,11s,13s,15s,16r,18z,24s,25s)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1(28),3,18,20,26-pentaen-2-one)

Structure for NP0190226 ((3e,5r,7r,8s,9r,10r,11s,13s,15s,16r,18z,24s,25s)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1(28),3,18,20,26-pentaen-2-one)

3D Structure for NP0190226 ((3e,5r,7r,8s,9r,10r,11s,13s,15s,16r,18z,24s,25s)-11-ethyl-7,20,24,27,28-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1(28),3,18,20,26-pentaen-2-one)