NP-MRD: Showing NP-Card for benzosceptrin B (NP0038702)

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Record Information

Version

2.0

Created at

2021-06-20 21:19:10 UTC

Updated at

2021-06-30 00:11:38 UTC

NP-MRD ID

NP0038702

Secondary Accession Numbers

None

Natural Product Identification

Common Name

benzosceptrin B

Provided By

JEOL Database JEOL Logo

Description

benzosceptrin B is found in Agelas cf. mauritiana and Phakellia sp.. benzosceptrin B was first documented in 2009 (Geng, C.-A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123193D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202123193D          

 56 61  0  0  0  0            999 V2000
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   -0.0017   -7.4977    3.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -5.1095    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   -0.6633   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870   -1.2757   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.8611   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -0.3983   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.2523    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552    0.2446    2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    0.9319    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    1.5511    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    3.9257   -2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    3.4199   -2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586   -1.4539    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -2.3918   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -3.0004    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726   -0.3805   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350    1.4680   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0412    2.3119    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948    0.1948    3.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
 28 29  1  0  0  0  0
 14  4  2  0  0  0  0
 29 31  1  0  0  0  0
  5  7  2  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
  5  4  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
  8  7  1  0  0  0  0
 16 17  1  0  0  0  0
  4  3  1  0  0  0  0
 17 18  1  0  0  0  0
  3  2  2  0  0  0  0
 18 19  2  0  0  0  0
  2  6  1  0  0  0  0
 18 20  1  0  0  0  0
 20 25  1  0  0  0  0
  6  5  1  0  0  0  0
  7 26  1  0  0  0  0
 26 15  1  0  0  0  0
 15  8  1  0  0  0  0
 25 24  1  0  0  0  0
 24 22  2  0  0  0  0
 22 21  1  0  0  0  0
 21 20  2  0  0  0  0
 14  9  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  1  0  0  0  0
 33 34  1  0  0  0  0
 27 28  1  0  0  0  0
 22 23  1  0  0  0  0
  6 39  1  0  0  0  0
 10 40  1  0  0  0  0
 26 50  1  1  0  0  0
 15 43  1  6  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 32 54  1  0  0  0  0
 35 55  1  0  0  0  0
 36 56  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 25 49  1  0  0  0  0
 24 48  1  0  0  0  0
 21 47  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C1=NC2=C3N=C(N([H])[H])N([H])C3=C3C(=C2N1[H])[C@]([H])(C([H])([H])N([H])C(=O)C1=C([H])C(Br)=C([H])N1[H])[C@@]3([H])C([H])([H])N([H])C(=O)C1=C([H])C(Br)=C([H])N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20Br2N10O2/c23-7-1-11(27-3-7)19(35)29-5-9-10(6-30-20(36)12-2-8(24)4-28-12)14-13(9)15-17(33-21(25)31-15)18-16(14)32-22(26)34-18/h1-4,9-10,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t9-,10-/m1/s1

> <INCHI_KEY>
DZVTUBRSFHONRC-NXEZZACHSA-N

> <FORMULA>
C22H20Br2N10O2

> <MOLECULAR_WEIGHT>
616.278

> <EXACT_MASS>
614.013746

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
55.80299688961225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-bromo-N-{[(3R,4R)-8,13-diamino-4-{[(4-bromo-1H-pyrrol-2-yl)formamido]methyl}-7,9,12,14-tetraazatetracyclo[9.3.0.0^{2,5}.0^{6,10}]tetradeca-1,5,8,10,12-pentaen-3-yl]methyl}-1H-pyrrole-2-carboxamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
1.3456697919999996

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.062271411439308

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.333957551743927

> <JCHEM_PKA_STRONGEST_BASIC>
6.998711488873032

> <JCHEM_POLAR_SURFACE_AREA>
199.17999999999998

> <JCHEM_REFRACTIVITY>
141.36899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromo-N-{[(3R,4R)-8,13-diamino-4-{[(4-bromo-1H-pyrrol-2-yl)formamido]methyl}-7,9,12,14-tetraazatetracyclo[9.3.0.0^{2,5}.0^{6,10}]tetradeca-1,5,8,10,12-pentaen-3-yl]methyl}-1H-pyrrole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 61  0  0  0  0  0  0  0  0999 V2000
    0.8699   -7.2341    2.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -6.0487    2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -5.6820    1.5823 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -4.3929    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -3.9603    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045   -5.0453    2.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -2.6925    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -1.8174    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -2.1846    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834   -1.5903   -0.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187   -2.4895   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737   -2.1625   -1.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104   -3.6326    0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283   -3.4599    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -0.6932    0.5781 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5522    0.5178    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591    1.1169    0.9039 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    1.9022   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    2.1856   -0.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    2.3277   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    2.1077   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490    2.7394   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1086    2.7222   -0.8475 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    3.3431   -2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    3.0997   -1.8105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -1.7348    1.2971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0136   -2.1439    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -1.0048    0.4597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -0.7612    1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072   -1.4887    2.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297    0.4180    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    1.4042    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767    2.3171    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1291    3.8385   -0.3065 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    1.8990    1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028    0.7471    2.2266 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958   -7.9440    2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -7.4977    3.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -5.1095    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   -0.6633   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870   -1.2757   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.8611   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -0.3983   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.2523    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552    0.2446    2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    0.9319    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    1.5511    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    3.9257   -2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    3.4199   -2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586   -1.4539    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -2.3918   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -3.0004    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726   -0.3805   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350    1.4680   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0412    2.3119    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948    0.1948    3.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
 28 29  1  0
 14  4  2  0
 29 31  1  0
  5  7  2  0
 29 30  2  0
 31 32  2  0
  5  4  1  0
  9 10  1  0
 10 11  1  0
 11 13  2  0
 32 33  1  0
 33 35  2  0
 35 36  1  0
 36 31  1  0
 13 14  1  0
 15 16  1  0
  8  7  1  0
 16 17  1  0
  4  3  1  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
  2  6  1  0
 18 20  1  0
 20 25  1  0
  6  5  1  0
  7 26  1  0
 26 15  1  0
 15  8  1  0
 25 24  1  0
 24 22  2  0
 22 21  1  0
 21 20  2  0
 14  9  1  0
  2  1  1  0
 26 27  1  0
 11 12  1  0
 33 34  1  0
 27 28  1  0
 22 23  1  0
  6 39  1  0
 10 40  1  0
 26 50  1  1
 15 43  1  6
 27 51  1  0
 27 52  1  0
 28 53  1  0
 32 54  1  0
 35 55  1  0
 36 56  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 25 49  1  0
 24 48  1  0
 21 47  1  0
  1 37  1  0
  1 38  1  0
 12 41  1  0
 12 42  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  N   UNK     0       0.870  -7.234   2.699  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.142  -6.049   2.152  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.264  -5.682   1.582  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.041  -4.393   1.192  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.759  -3.960   1.525  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.205  -5.045   2.142  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.351  -2.692   1.215  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.187  -1.817   0.596  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.448  -2.185   0.216  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.483  -1.590  -0.446  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.519  -2.490  -0.504  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.674  -2.163  -1.085  0.00  0.00           N+0
HETATM   13  N   UNK     0       4.210  -3.633   0.060  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.928  -3.460   0.499  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.204  -0.693   0.578  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.552   0.518   1.437  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.759   1.117   0.904  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.760   1.902  -0.222  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.734   2.186  -0.832  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.067   2.328  -0.672  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.346   2.108  -0.179  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.249   2.739  -1.056  0.00  0.00           C+0
HETATM   23 Br   UNK     0       7.109   2.722  -0.848  0.00  0.00          Br+0
HETATM   24  C   UNK     0       4.536   3.343  -2.057  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.212   3.100  -1.811  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.793  -1.735   1.297  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.014  -2.144   0.485  0.00  0.00           C+0
HETATM   28  N   UNK     0      -2.908  -1.005   0.460  0.00  0.00           N+0
HETATM   29  C   UNK     0      -3.810  -0.761   1.469  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.907  -1.489   2.453  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.630   0.418   1.300  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.666   1.404   0.324  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.677   2.317   0.686  0.00  0.00           C+0
HETATM   34 Br   UNK     0      -6.129   3.838  -0.307  0.00  0.00          Br+0
HETATM   35  C   UNK     0      -6.245   1.899   1.859  0.00  0.00           C+0
HETATM   36  N   UNK     0      -5.603   0.747   2.227  0.00  0.00           N+0
HETATM   37  H   UNK     0       1.596  -7.944   2.683  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.002  -7.498   3.137  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.722  -5.109   2.532  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.495  -0.663  -0.840  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.887  -1.276  -1.521  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.410  -2.861  -1.109  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.130  -0.398  -0.426  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.260   1.252   1.418  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.755   0.245   2.478  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.624   0.932   1.390  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.609   1.551   0.711  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.846   3.926  -2.915  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.431   3.420  -2.373  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.059  -1.454   2.326  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.763  -2.392  -0.552  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.522  -3.000   0.941  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.873  -0.381  -0.334  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.035   1.468  -0.552  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.041   2.312   2.463  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.795   0.195   3.055  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    3    6    1                                                  
CONECT    3    4    2                                                       
CONECT    4   14    5    3                                                  
CONECT    5    7    4    6                                                  
CONECT    6    2    5   39                                                  
CONECT    7    5    8   26                                                  
CONECT    8    9    7   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   40                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11   41   42                                                  
CONECT   13   11   14                                                       
CONECT   14    4   13    9                                                  
CONECT   15   16   26    8   43                                             
CONECT   16   15   17   44   45                                             
CONECT   17   16   18   46                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   25   21                                                  
CONECT   21   22   20   47                                                  
CONECT   22   24   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25   22   48                                                  
CONECT   25   20   24   49                                                  
CONECT   26    7   15   27   50                                             
CONECT   27   26   28   51   52                                             
CONECT   28   29   27   53                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33   54                                                  
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   36   55                                                  
CONECT   36   35   31   56                                                  
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    6                                                            
CONECT   40   10                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   21                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   32                                                            
CONECT   55   35                                                            
CONECT   56   36                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

RDKit          3D

56 61  0  0  0  0  0  0  0  0999 V2000
    0.8699   -7.2341    2.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -6.0487    2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -5.6820    1.5823 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -4.3929    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -3.9603    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045   -5.0453    2.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -2.6925    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -1.8174    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -2.1846    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834   -1.5903   -0.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187   -2.4895   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737   -2.1625   -1.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104   -3.6326    0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283   -3.4599    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -0.6932    0.5781 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5522    0.5178    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591    1.1169    0.9039 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    1.9022   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    2.1856   -0.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    2.3277   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    2.1077   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490    2.7394   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1086    2.7222   -0.8475 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    3.3431   -2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    3.0997   -1.8105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -1.7348    1.2971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0136   -2.1439    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -1.0048    0.4597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -0.7612    1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072   -1.4887    2.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297    0.4180    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    1.4042    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767    2.3171    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1291    3.8385   -0.3065 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    1.8990    1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028    0.7471    2.2266 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958   -7.9440    2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -7.4977    3.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -5.1095    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   -0.6633   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870   -1.2757   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.8611   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -0.3983   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.2523    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552    0.2446    2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    0.9319    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    1.5511    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    3.9257   -2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    3.4199   -2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586   -1.4539    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -2.3918   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -3.0004    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726   -0.3805   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350    1.4680   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0412    2.3119    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948    0.1948    3.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
 28 29  1  0
 14  4  2  0
 29 31  1  0
  5  7  2  0
 29 30  2  0
 31 32  2  0
  5  4  1  0
  9 10  1  0
 10 11  1  0
 11 13  2  0
 32 33  1  0
 33 35  2  0
 35 36  1  0
 36 31  1  0
 13 14  1  0
 15 16  1  0
  8  7  1  0
 16 17  1  0
  4  3  1  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
  2  6  1  0
 18 20  1  0
 20 25  1  0
  6  5  1  0
  7 26  1  0
 26 15  1  0
 15  8  1  0
 25 24  1  0
 24 22  2  0
 22 21  1  0
 21 20  2  0
 14  9  1  0
  2  1  1  0
 26 27  1  0
 11 12  1  0
 33 34  1  0
 27 28  1  0
 22 23  1  0
  6 39  1  0
 10 40  1  0
 26 50  1  1
 15 43  1  6
 27 51  1  0
 27 52  1  0
 28 53  1  0
 32 54  1  0
 35 55  1  0
 36 56  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 25 49  1  0
 24 48  1  0
 21 47  1  0
  1 37  1  0
  1 38  1  0
 12 41  1  0
 12 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀Br₂N₁₀O₂

Average Mass

616.2780 Da

Monoisotopic Mass

614.01375 Da

IUPAC Name

4-bromo-N-{[(3R,4R)-8,13-diamino-4-{[(4-bromo-1H-pyrrol-2-yl)formamido]methyl}-7,9,12,14-tetraazatetracyclo[9.3.0.0^{2,5}.0^{6,10}]tetradeca-1,5,8,10,12-pentaen-3-yl]methyl}-1H-pyrrole-2-carboxamide

Traditional Name

4-bromo-N-{[(3R,4R)-8,13-diamino-4-{[(4-bromo-1H-pyrrol-2-yl)formamido]methyl}-7,9,12,14-tetraazatetracyclo[9.3.0.0^{2,5}.0^{6,10}]tetradeca-1,5,8,10,12-pentaen-3-yl]methyl}-1H-pyrrole-2-carboxamide

CAS Registry Number

Not Available

SMILES

[H]N([H])C1=NC2=C3N=C(N([H])[H])N([H])C3=C3C(=C2N1[H])[C@]([H])(C([H])([H])N([H])C(=O)C1=C([H])C(Br)=C([H])N1[H])[C@@]3([H])C([H])([H])N([H])C(=O)C1=C([H])C(Br)=C([H])N1[H]

InChI Identifier

InChI=1S/C22H20Br2N10O2/c23-7-1-11(27-3-7)19(35)29-5-9-10(6-30-20(36)12-2-8(24)4-28-12)14-13(9)15-17(33-21(25)31-15)18-16(14)32-22(26)34-18/h1-4,9-10,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t9-,10-/m1/s1

InChI Key

DZVTUBRSFHONRC-NXEZZACHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agelas cf. mauritiana	JEOL database	Geng, C.-A., et al, Org. Lett. 11, 4838 (2009)
Phakellia tropicalis	JEOL database	Geng, C.-A., et al, Org. Lett. 11, 4838 (2009)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.68	ALOGPS
logP	1.35	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.33	ChemAxon
pKa (Strongest Basic)	7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	199.18 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.37 m³·mol⁻¹	ChemAxon
Polarizability	55.8 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Geng, C.-A., et al. (2009). Geng, C.-A., et al, Org. Lett. 11, 4838 (2009). Org. Lett..

Showing NP-Card for benzosceptrin B (NP0038702)

MOL for NP0038702 (benzosceptrin B)

3D MOL for NP0038702 (benzosceptrin B)

3D SDF for NP0038702 (benzosceptrin B)

3D-SDF for NP0038702 (benzosceptrin B)

PDB for NP0038702 (benzosceptrin B)

3D PDB for NP0038702 (benzosceptrin B)

SMILES for NP0038702 (benzosceptrin B)

INCHI for NP0038702 (benzosceptrin B)

Structure for NP0038702 (benzosceptrin B)

3D Structure for NP0038702 (benzosceptrin B)