NP-MRD: Showing NP-Card for 6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylic acid (NP0198207)

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Record Information

Version

2.0

Created at

2022-09-04 16:37:06 UTC

Updated at

2022-09-04 16:37:07 UTC

NP-MRD ID

NP0198207

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylic acid

Description

6-{15-Ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]Nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]Henicosa-3(8),4,6-triene-18-carboxylic acid belongs to the class of organic compounds known as aspidofractine alkaloids. These are alkaloids with a structure that is based on the hexacyclic aspidofractine core. These compounds are related to the Aspidosperma group by formation of a C-2 to C-18 bond. 6-{15-Ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]Nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]Henicosa-3(8),4,6-triene-18-carboxylic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516422D          

 45 55  0  0  0  0            999 V2000
    5.6477    2.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    3.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8141    3.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6824    4.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039    4.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9805    4.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8020    4.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786    3.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1122    2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6356    3.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7673    2.1037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458    2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692    2.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775    0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   -0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9111   -0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643   -0.9196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719   -0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363   -0.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6060    1.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0699    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7238    0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6248   -2.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3632    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0725    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8023    1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 19  2  0  0  0  0
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 24 32  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 33 34  2  0  0  0  0
 16 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 36  1  0  0  0  0
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 37 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 10 45  1  0  0  0  0
 40 45  1  0  0  0  0
M  END

     RDKit          3D

 91101  0  0  0  0  0  0  0  0999 V2000
    5.8214    2.5063   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    2.5982    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    1.5381    0.0742 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3767    1.8085    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    1.4637    2.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    0.0599    2.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169   -0.3341    1.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -1.6833    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -2.5871    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5194    2.7931   -1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6073    1.0988   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 88  1  1
 25 68  1  0
 42 86  1  0
 42 87  1  0
 38 84  1  6
 41 85  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 17 64  1  0
M  END


  Mrv1533004191516422D          

 45 55  0  0  0  0            999 V2000
    5.6477    2.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    3.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8141    3.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6824    4.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039    4.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9805    4.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8020    4.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786    3.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1122    2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6356    3.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7673    2.1037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458    2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692    2.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775    0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   -0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9111   -0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643   -0.9196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719   -0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363   -0.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055    0.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    1.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    1.2463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903   -1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248   -2.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -2.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3735    1.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3632    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0725    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8023    1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 32  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 16 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 13 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 10 45  1  0  0  0  0
 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198207

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC12CCCN3CCC4=C(C13)N(C(C2)C1=CC=C2NC35CCC6(CCCN7CCC3(C67)C2=C1)CC5C(O)=O)C1=CC=CC=C41

> <INCHI_IDENTIFIER>
InChI=1S/C39H46N4O2/c1-2-36-12-5-17-41-19-11-26-25-7-3-4-8-30(25)43(32(26)33(36)41)31(23-36)24-9-10-29-27(21-24)38-16-20-42-18-6-13-37(35(38)42)14-15-39(38,40-29)28(22-37)34(44)45/h3-4,7-10,21,28,31,33,35,40H,2,5-6,11-20,22-23H2,1H3,(H,44,45)

> <INCHI_KEY>
YKJPOSKZESOFGR-UHFFFAOYSA-N

> <FORMULA>
C39H46N4O2

> <MOLECULAR_WEIGHT>
602.823

> <EXACT_MASS>
602.362076737

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
69.40509444212375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylic acid

> <ALOGPS_LOGP>
5.94

> <JCHEM_LOGP>
3.01194784141857

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.099045095834043

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9834567609858644

> <JCHEM_PKA_STRONGEST_BASIC>
10.27411283042382

> <JCHEM_POLAR_SURFACE_AREA>
60.739999999999995

> <JCHEM_REFRACTIVITY>
177.81449999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      10.542   4.900   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.186   6.299   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.720   6.441   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.830   7.698   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.474   9.097   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.007   9.239   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      14.897   7.982   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      16.430   8.124   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.320   6.867   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.676   5.468   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.143   5.326   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.253   6.583   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      14.499   3.927   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.965   3.785   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.076   5.042   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.322   2.386   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.211   1.129   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.568  -0.270   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.034  -0.412   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      10.200  -1.717   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.721  -1.066   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.126  -1.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.516  -1.888   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.041  -0.546   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.484  -0.263   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.930   1.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.865   2.424   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.426   2.327   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       7.597   3.360   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.629   2.177   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.566   0.579   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.951   0.806   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.144   0.845   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.788   2.244   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.640  -2.237   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.195  -2.534   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.960  -3.871   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.500  -3.877   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.184  -5.201   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.630   2.882   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.611   1.343   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.935   0.556   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.279   1.309   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.298   2.849   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.974   3.636   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12   15                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   45                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    3    7                                                  
CONECT   13   11   14   40                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14    3                                                       
CONECT   16   14   17   34                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   31   36                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   32   35                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   21   32   33                                             
CONECT   32   31   24   28                                                  
CONECT   33   31   19   34                                                  
CONECT   34   33   16                                                       
CONECT   35   24   36                                                       
CONECT   36   35   21   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   13   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   10   40                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  110    0
END

View in JSmol

Synonyms

Value	Source
6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0,.0,.0,]nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1,.0,.0,.0,]henicosa-3(8),4,6-triene-18-carboxylate	Generator
6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3(8),4,6-triene-18-carboxylate	Generator

Chemical Formula

C₃₉H₄₆N₄O₂

Average Mass

602.8230 Da

Monoisotopic Mass

602.36208 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC12CCCN3CCC4=C(C13)N(C(C2)C1=CC=C2NC35CCC6(CCCN7CCC3(C67)C2=C1)CC5C(O)=O)C1=CC=CC=C41

InChI Identifier

InChI=1S/C39H46N4O2/c1-2-36-12-5-17-41-19-11-26-25-7-3-4-8-30(25)43(32(26)33(36)41)31(23-36)24-9-10-29-27(21-24)38-16-20-42-18-6-13-37(35(38)42)14-15-39(38,40-29)28(22-37)34(44)45/h3-4,7-10,21,28,31,33,35,40H,2,5-6,11-20,22-23H2,1H3,(H,44,45)

InChI Key

YKJPOSKZESOFGR-UHFFFAOYSA-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 aspidofractine alkaloids. These are alkaloids with a structure that is based on the hexacyclic aspidofractine core. These compounds are related to the Aspidosperma group by formation of a C-2 to C-18 bond.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aspidofractine alkaloids

Sub Class

Not Available

Direct Parent

Aspidofractine alkaloids

Alternative Parents

Substituents

Aspidofractine skeleton
Eburna alkaloid
Aspidosperma alkaloid
Indolo[3,2-1de][1,5]naphthyridine
Beta-carboline
Carbazole
Pyridoindole
Quinoline-6-carboxylic acid
Diazanaphthalene
Azaspirodecane
Naphthyridine
3-alkylindole
Quinolidine
Indole
Indole or derivatives
Dihydroindole
Indolizidine
Aralkylamine
Secondary aliphatic/aromatic amine
N-alkylpyrrolidine
Benzenoid
Piperidine
Pyrrolidine
Pyrrole
Heteroaromatic compound
Amino acid or derivatives
Tertiary aliphatic amine
Amino acid
Tertiary amine
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Secondary amine
Organooxygen compound
Amine
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen 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	5.94	ALOGPS
logP	3.01	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	10.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	60.74 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	177.81 m³·mol⁻¹	ChemAxon
Polarizability	69.41 Å³	ChemAxon
Number of Rings	11	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

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 6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylic acid (NP0198207)

MOL for NP0198207 (6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylic acid)

3D MOL for NP0198207 (6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylic acid)

3D SDF for NP0198207 (6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylic acid)

3D-SDF for NP0198207 (6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylic acid)

PDB for NP0198207 (6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylic acid)

3D PDB for NP0198207 (6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylic acid)

SMILES for NP0198207 (6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylic acid)

INCHI for NP0198207 (6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylic acid)

Structure for NP0198207 (6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylic acid)

3D Structure for NP0198207 (6-{15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl}-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylic acid)