NP-MRD: Showing NP-Card for 16-ethyl-9-{16-ethyl-7-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium-6-yl}-8-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium (NP0188849)

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Record Information

Version

2.0

Created at

2022-09-04 05:14:58 UTC

Updated at

2022-09-04 05:14:58 UTC

NP-MRD ID

NP0188849

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-ethyl-9-{16-ethyl-7-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium-6-yl}-8-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium

Description

16-Ethyl-9-{16-ethyl-7-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]Nonadeca-4(12),5(10),6,8-tetraen-1-ylium-6-yl}-8-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]Nonadeca-4(12),5(10),6,8-tetraen-1-ylium belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Based on a literature review very few articles have been published on 16-ethyl-9-{16-ethyl-7-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]Nonadeca-4(12),5(10),6,8-tetraen-1-ylium-6-yl}-8-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]Nonadeca-4(12),5(10),6,8-tetraen-1-ylium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042207152D          

 44 53  0  0  0  0            999 V2000
   12.3778   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9236   -2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1000   -2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4679   -3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4990   -3.1610    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.8051   -3.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576   -3.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6756   -2.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1641   -2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6827   -1.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967   -1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888   -0.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9055   -0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177   -0.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    0.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4765   -0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989   -1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0377   -2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954   -1.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5363   -1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0956   -2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1220   -3.6034    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 22  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 25 30  1  0  0  0  0
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 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 25 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  8 39  1  0  0  0  0
 11 39  1  0  0  0  0
  9 40  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 44  1  0  0  0  0
M  CHG  2   5   1  25   1
M  END

     RDKit          3D

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 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  1
 29 71  1  0
 29 72  1  0
 30 73  1  6
 31 74  1  1
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 17 60  1  0
 16 59  1  0
 15 58  1  0
M  CHG  2   5   1  25   1
M  END


  Mrv1652309042207152D          

 44 53  0  0  0  0            999 V2000
   12.3778   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9236   -2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1000   -2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4679   -3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4990   -3.1610    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.8051   -3.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576   -3.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6756   -2.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1641   -2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6827   -1.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967   -1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888   -0.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9055   -0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177   -0.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    0.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989   -1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -0.6064    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3398   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    1.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237    0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    0.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -1.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -1.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4634   -2.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757   -3.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924   -2.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0377   -2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954   -1.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5363   -1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0956   -2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1220   -3.6034    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 22  2  0  0  0  0
 18 22  1  0  0  0  0
 21 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
 20 30  1  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 25 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  8 39  1  0  0  0  0
 11 39  1  0  0  0  0
  9 40  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 44  1  0  0  0  0
M  CHG  2   5   1  25   1
M  END
> <DATABASE_ID>
NP0188849

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1C[N+]23CCC1CC2C1=C(CC3)C2=CC=C(O)C(=C2N1)C1=C2C(NC3=C2CC[N+]24CCC(CC32)C(CC)C4)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H46N4O2/c1-3-21-19-41-13-9-23(21)17-29(41)36-26(11-15-41)25-5-7-32(44)35(38(25)40-36)34-31(43)8-6-28-33(34)27-12-16-42-14-10-24(22(4-2)20-42)18-30(42)37(27)39-28/h5-8,21-24,29-30,39-40H,3-4,9-20H2,1-2H3/p+2

> <INCHI_KEY>
PWMGBUDMHKMHEC-UHFFFAOYSA-P

> <FORMULA>
C38H48N4O2

> <MOLECULAR_WEIGHT>
592.827

> <EXACT_MASS>
592.376629642

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.50121378405669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-ethyl-9-{16-ethyl-7-hydroxy-1lambda5,11-diazapentacyclo[13.2.2.0^{1,13}.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-1-ylium-6-yl}-8-hydroxy-1lambda5,11-diazapentacyclo[13.2.2.0^{1,13}.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-1-ylium

> <JCHEM_LOGP>
-2.244914105610157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.554294090017564

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.710643747609753

> <JCHEM_PKA_STRONGEST_BASIC>
-5.640633189257227

> <JCHEM_POLAR_SURFACE_AREA>
72.03999999999999

> <JCHEM_REFRACTIVITY>
200.0194

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
16-ethyl-9-{16-ethyl-7-hydroxy-1lambda5,11-diazapentacyclo[13.2.2.0^{1,13}.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-1-ylium-6-yl}-8-hydroxy-1lambda5,11-diazapentacyclo[13.2.2.0^{1,13}.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-1-ylium

> <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      23.105  -3.601   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.257  -4.887   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.720  -4.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.540  -5.815   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      17.731  -5.901   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0      16.436  -6.943   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.854  -7.050   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.328  -5.574   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.240  -4.333   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      14.341  -3.082   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      12.874  -3.551   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.544  -2.774   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.552  -1.234   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.890  -0.471   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.220  -1.248   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.898   1.069   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.569   1.846   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.231   1.083   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.769   1.567   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.857   0.326   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.756  -0.925   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.223  -0.457   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.025  -2.353   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.477  -2.315   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       5.387  -1.132   0.000  0.00  0.00           N+1
HETATM   26  C   UNK     0       4.368  -0.149   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.683   1.166   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.864   2.208   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.598   1.949   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.265   0.357   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.031   0.684   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.496   0.803   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.624  -0.467   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.613  -0.938   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.207  -3.536   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.877  -2.759   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.198  -5.076   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.528  -5.854   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.866  -5.091   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.870  -4.500   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.098  -3.419   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.668  -3.641   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.845  -4.997   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.894  -6.726   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   40   44                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   39                                                  
CONECT   12   11   13   35                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   13   18                                                  
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30   34                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   20   25                                                  
CONECT   31   28   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   25                                                       
CONECT   35   12   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38    8   11                                                  
CONECT   40    9    5   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41    3   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43    5                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₈N₄O₂

Average Mass

592.8270 Da

Monoisotopic Mass

592.37663 Da

IUPAC Name

16-ethyl-9-{16-ethyl-7-hydroxy-1lambda5,11-diazapentacyclo[13.2.2.0^{1,13}.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-1-ylium-6-yl}-8-hydroxy-1lambda5,11-diazapentacyclo[13.2.2.0^{1,13}.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1C[N+]23CCC1CC2C1=C(CC3)C2=CC=C(O)C(=C2N1)C1=C2C(NC3=C2CC[N+]24CCC(CC32)C(CC)C4)=CC=C1O

InChI Identifier

InChI=1S/C38H46N4O2/c1-3-21-19-41-13-9-23(21)17-29(41)36-26(11-15-41)25-5-7-32(44)35(38(25)40-36)34-31(43)8-6-28-33(34)27-12-16-42-14-10-24(22(4-2)20-42)18-30(42)37(27)39-28/h5-8,21-24,29-30,39-40H,3-4,9-20H2,1-2H3/p+2

InChI Key

PWMGBUDMHKMHEC-UHFFFAOYSA-P

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 beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
3-alkylindole
Hydroxyindole
Indole
Quinuclidine
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Piperidine
Benzenoid
Tetraalkylammonium salt
Quaternary ammonium salt
Pyrrole
Heteroaromatic compound
Azacycle
Hydrocarbon derivative
Organic salt
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic cation
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	-2.2	ChemAxon
pKa (Strongest Acidic)	8.71	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	72.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	200.02 m³·mol⁻¹	ChemAxon
Polarizability	69.5 Å³	ChemAxon
Number of Rings	10	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

85285962

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16-ethyl-9-{16-ethyl-7-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium-6-yl}-8-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium (NP0188849)

MOL for NP0188849 (16-ethyl-9-{16-ethyl-7-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium-6-yl}-8-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium)

3D MOL for NP0188849 (16-ethyl-9-{16-ethyl-7-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium-6-yl}-8-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium)

3D SDF for NP0188849 (16-ethyl-9-{16-ethyl-7-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium-6-yl}-8-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium)

3D-SDF for NP0188849 (16-ethyl-9-{16-ethyl-7-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium-6-yl}-8-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium)

PDB for NP0188849 (16-ethyl-9-{16-ethyl-7-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium-6-yl}-8-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium)

3D PDB for NP0188849 (16-ethyl-9-{16-ethyl-7-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium-6-yl}-8-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium)

SMILES for NP0188849 (16-ethyl-9-{16-ethyl-7-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium-6-yl}-8-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium)

INCHI for NP0188849 (16-ethyl-9-{16-ethyl-7-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium-6-yl}-8-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium)

Structure for NP0188849 (16-ethyl-9-{16-ethyl-7-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium-6-yl}-8-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium)

3D Structure for NP0188849 (16-ethyl-9-{16-ethyl-7-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium-6-yl}-8-hydroxy-1λ⁵,11-diazapentacyclo[13.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-1-ylium)