NP-MRD: Showing NP-Card for (7r,10r,13s,16r)-10-benzyl-11,14,17-trihydroxy-16-isopropyl-9,13-dimethyl-3,9,12,15,18-pentaazatricyclo[17.4.0.0³,⁷]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione (NP0226517)

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Record Information

Version

2.0

Created at

2022-09-06 05:35:11 UTC

Updated at

2022-09-06 05:35:12 UTC

NP-MRD ID

NP0226517

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7r,10r,13s,16r)-10-benzyl-11,14,17-trihydroxy-16-isopropyl-9,13-dimethyl-3,9,12,15,18-pentaazatricyclo[17.4.0.0³,⁷]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione

Description

(7R,10R,13S,16R)-10-benzyl-11,14,17-trihydroxy-9,13-dimethyl-16-(propan-2-yl)-3,9,12,15,18-pentaazatricyclo[17.4.0.0³,⁷]Tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (7r,10r,13s,16r)-10-benzyl-11,14,17-trihydroxy-16-isopropyl-9,13-dimethyl-3,9,12,15,18-pentaazatricyclo[17.4.0.0³,⁷]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione is found in Hamigera avellanea. Based on a literature review very few articles have been published on (7R,10R,13S,16R)-10-benzyl-11,14,17-trihydroxy-9,13-dimethyl-16-(propan-2-yl)-3,9,12,15,18-pentaazatricyclo[17.4.0.0³,⁷]Tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062207352D          

 40 43  0  0  1  0            999 V2000
    1.5628    0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    0.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7228    1.2341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    2.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929    2.4377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5305    3.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878    1.9931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    0.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452    0.7243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5777    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9204    2.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6905    3.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854    3.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478    2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -0.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5025   -0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350   -0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649   -1.3686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0522   -1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -1.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834   -0.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5347   -2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -0.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -0.3491    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  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END


  Mrv1652309062207352D          

 40 43  0  0  1  0            999 V2000
    1.5628    0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    0.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7228    1.2341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    2.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929    2.4377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5305    3.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878    1.9931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    0.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452    0.7243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5777    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9204    2.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6905    3.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854    3.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478    2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -0.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5025   -0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350   -0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649   -1.3686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0522   -1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -1.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834   -0.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5347   -2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -0.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -0.3491    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  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226517

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1N=C(O)[C@H](C)N=C(O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H]2CCCN2C(=O)C2=CC=CC=C2N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H37N5O5/c1-18(2)25-28(38)32-22-14-9-8-13-21(22)29(39)35-16-10-15-23(35)30(40)34(4)24(17-20-11-6-5-7-12-20)27(37)31-19(3)26(36)33-25/h5-9,11-14,18-19,23-25H,10,15-17H2,1-4H3,(H,31,37)(H,32,38)(H,33,36)/t19-,23+,24+,25+/m0/s1

> <INCHI_KEY>
DEXQLMIHCYVILW-ZPOKTZCFSA-N

> <FORMULA>
C30H37N5O5

> <MOLECULAR_WEIGHT>
547.656

> <EXACT_MASS>
547.279469311

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.41847775873097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,10R,13S,16R)-10-benzyl-11,14,17-trihydroxy-9,13-dimethyl-16-(propan-2-yl)-3,9,12,15,18-pentaazatricyclo[17.4.0.0^{3,7}]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione

> <JCHEM_LOGP>
0.2046334351322088

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.1945419263889612

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2460807965376519

> <JCHEM_PKA_STRONGEST_BASIC>
7.934349204148465

> <JCHEM_POLAR_SURFACE_AREA>
138.39000000000001

> <JCHEM_REFRACTIVITY>
152.72199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7R,10R,13S,16R)-10-benzyl-11,14,17-trihydroxy-16-isopropyl-9,13-dimethyl-3,9,12,15,18-pentaazatricyclo[17.4.0.0^{3,7}]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       2.917   1.717   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.285   2.425   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.355   3.964   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.582   1.595   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.949   2.304   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.019   3.842   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.722   4.672   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.387   4.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.457   6.089   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       9.684   3.720   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.614   2.182   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.246   1.474   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.911   1.352   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.278   2.060   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.349   3.599   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.051   4.429   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.122   5.967   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.489   6.676   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.786   5.846   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.716   4.307   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.841  -0.186   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.473  -0.895   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.138  -1.016   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.505  -0.308   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.068  -2.555   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.164  -3.636   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.474  -5.013   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.952  -4.783   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      10.700  -3.263   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       9.403  -2.433   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.556  -1.147   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.036  -3.142   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.966  -4.680   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.598  -5.388   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.301  -4.558   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.371  -3.020   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.739  -2.312   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       6.809  -0.773   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       5.512   0.057   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.144  -0.652   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   39                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38    4   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₇N₅O₅

Average Mass

547.6560 Da

Monoisotopic Mass

547.27947 Da

IUPAC Name

(7R,10R,13S,16R)-10-benzyl-11,14,17-trihydroxy-9,13-dimethyl-16-(propan-2-yl)-3,9,12,15,18-pentaazatricyclo[17.4.0.0^{3,7}]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione

Traditional Name

(7R,10R,13S,16R)-10-benzyl-11,14,17-trihydroxy-16-isopropyl-9,13-dimethyl-3,9,12,15,18-pentaazatricyclo[17.4.0.0^{3,7}]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1N=C(O)[C@H](C)N=C(O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H]2CCCN2C(=O)C2=CC=CC=C2N=C1O

InChI Identifier

InChI=1S/C30H37N5O5/c1-18(2)25-28(38)32-22-14-9-8-13-21(22)29(39)35-16-10-15-23(35)30(40)34(4)24(17-20-11-6-5-7-12-20)27(37)31-19(3)26(36)33-25/h5-9,11-14,18-19,23-25H,10,15-17H2,1-4H3,(H,31,37)(H,32,38)(H,33,36)/t19-,23+,24+,25+/m0/s1

InChI Key

DEXQLMIHCYVILW-ZPOKTZCFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hamigera avellanea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Vinylogous amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen 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	0.2	ChemAxon
pKa (Strongest Acidic)	0.25	ChemAxon
pKa (Strongest Basic)	7.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.39 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	152.72 m³·mol⁻¹	ChemAxon
Polarizability	57.42 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	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

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

162973440

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7r,10r,13s,16r)-10-benzyl-11,14,17-trihydroxy-16-isopropyl-9,13-dimethyl-3,9,12,15,18-pentaazatricyclo[17.4.0.0³,⁷]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione (NP0226517)

MOL for NP0226517 ((7r,10r,13s,16r)-10-benzyl-11,14,17-trihydroxy-16-isopropyl-9,13-dimethyl-3,9,12,15,18-pentaazatricyclo[17.4.0.0³,⁷]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione)

3D MOL for NP0226517 ((7r,10r,13s,16r)-10-benzyl-11,14,17-trihydroxy-16-isopropyl-9,13-dimethyl-3,9,12,15,18-pentaazatricyclo[17.4.0.0³,⁷]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione)

3D SDF for NP0226517 ((7r,10r,13s,16r)-10-benzyl-11,14,17-trihydroxy-16-isopropyl-9,13-dimethyl-3,9,12,15,18-pentaazatricyclo[17.4.0.0³,⁷]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione)

3D-SDF for NP0226517 ((7r,10r,13s,16r)-10-benzyl-11,14,17-trihydroxy-16-isopropyl-9,13-dimethyl-3,9,12,15,18-pentaazatricyclo[17.4.0.0³,⁷]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione)

PDB for NP0226517 ((7r,10r,13s,16r)-10-benzyl-11,14,17-trihydroxy-16-isopropyl-9,13-dimethyl-3,9,12,15,18-pentaazatricyclo[17.4.0.0³,⁷]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione)

3D PDB for NP0226517 ((7r,10r,13s,16r)-10-benzyl-11,14,17-trihydroxy-16-isopropyl-9,13-dimethyl-3,9,12,15,18-pentaazatricyclo[17.4.0.0³,⁷]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione)

SMILES for NP0226517 ((7r,10r,13s,16r)-10-benzyl-11,14,17-trihydroxy-16-isopropyl-9,13-dimethyl-3,9,12,15,18-pentaazatricyclo[17.4.0.0³,⁷]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione)

INCHI for NP0226517 ((7r,10r,13s,16r)-10-benzyl-11,14,17-trihydroxy-16-isopropyl-9,13-dimethyl-3,9,12,15,18-pentaazatricyclo[17.4.0.0³,⁷]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione)

Structure for NP0226517 ((7r,10r,13s,16r)-10-benzyl-11,14,17-trihydroxy-16-isopropyl-9,13-dimethyl-3,9,12,15,18-pentaazatricyclo[17.4.0.0³,⁷]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione)

3D Structure for NP0226517 ((7r,10r,13s,16r)-10-benzyl-11,14,17-trihydroxy-16-isopropyl-9,13-dimethyl-3,9,12,15,18-pentaazatricyclo[17.4.0.0³,⁷]tricosa-1(23),11,14,17,19,21-hexaene-2,8-dione)