NP-MRD: Showing NP-Card for (1s,2r,6e,9z,19r,20r,27e)-16,22-diazapentacyclo[14.14.1.1³,²⁰.0¹,¹⁹.0²,²²]dotriaconta-3(32),6,9,12,27-pentaene (NP0281127)

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Record Information

Version

2.0

Created at

2022-09-09 07:17:05 UTC

Updated at

2022-09-09 07:17:05 UTC

NP-MRD ID

NP0281127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,6e,9z,19r,20r,27e)-16,22-diazapentacyclo[14.14.1.1³,²⁰.0¹,¹⁹.0²,²²]dotriaconta-3(32),6,9,12,27-pentaene

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209172D          

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M  END

     RDKit          2D

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M  END


  Mrv1652309092209172D          

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M  END
> <DATABASE_ID>
NP0281127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CN2C[C@@]34CC\C=C/CCCCN5C[C@H](C=C(CC\C=C/C\C=C/CC=CCC2)[C@H]35)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C30H44N2/c1-2-4-7-11-15-20-31-22-18-28-27-23-26(17-13-9-5-3-1)29-30(28,25-31)19-14-10-6-8-12-16-21-32(29)24-27/h1-2,5-7,9-11,23,27-29H,3-4,8,12-22,24-25H2/b2-1-,9-5-,10-6-,11-7?/t27-,28+,29+,30+/m0/s1

> <INCHI_KEY>
NPETZHSJMVTIAM-AXHFFWTOSA-N

> <FORMULA>
C30H44N2

> <MOLECULAR_WEIGHT>
432.696

> <EXACT_MASS>
432.350449425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
39.0120161961287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6E,9Z,19R,20R,27E)-16,22-diazapentacyclo[14.14.1.1^{3,20}.0^{1,19}.0^{2,22}]dotriaconta-3(32),6,9,12,27-pentaene

> <JCHEM_LOGP>
6.176439865333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.423759786044009

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
144.19329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6E,9Z,19R,20R,27E)-16,22-diazapentacyclo[14.14.1.1^{3,20}.0^{1,19}.0^{2,22}]dotriaconta-3(32),6,9,12,27-pentaene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      11.685   5.053   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.174   4.732   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.662   4.957   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.296   5.618   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.781   7.035   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.986   8.029   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.763   9.512   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.344   9.921   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.326  11.747   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.445  12.504   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.069  11.158   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.549  12.058   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.162  12.523   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.822  12.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.228  11.621   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.094  10.268   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.332   8.692   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.941   7.153   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.006   5.883   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.347   9.969   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.446  10.502   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.727  10.863   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.113  10.478   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.793   9.153   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.666   7.570   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.347   6.359   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.837   5.867   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.270   6.479   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.666   8.013   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.014   8.940   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.323   7.472   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.858  11.949   0.000  0.00  0.00           C+0
CONECT    1    2   19                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    1                                                       
CONECT   20   11   21   30                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    8   20   31                                             
CONECT   31   30    5                                                       
CONECT   32   21    9                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄N₂

Average Mass

432.6960 Da

Monoisotopic Mass

432.35045 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C1CN2C[C@@]34CC\C=C/CCCCN5C[C@H](C=C(CC\C=C/C\C=C/CC=CCC2)[C@H]35)[C@@H]14

InChI Identifier

InChI=1S/C30H44N2/c1-2-4-7-11-15-20-31-22-18-28-27-23-26(17-13-9-5-3-1)29-30(28,25-31)19-14-10-6-8-12-16-21-32(29)24-27/h1-2,5-7,9-11,23,27-29H,3-4,8,12-22,24-25H2/b2-1-,9-5-,10-6-,11-7?/t27-,28+,29+,30+/m0/s1

InChI Key

NPETZHSJMVTIAM-AXHFFWTOSA-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

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,6e,9z,19r,20r,27e)-16,22-diazapentacyclo[14.14.1.1³,²⁰.0¹,¹⁹.0²,²²]dotriaconta-3(32),6,9,12,27-pentaene (NP0281127)

MOL for NP0281127 ((1s,2r,6e,9z,19r,20r,27e)-16,22-diazapentacyclo[14.14.1.1³,²⁰.0¹,¹⁹.0²,²²]dotriaconta-3(32),6,9,12,27-pentaene)

3D MOL for NP0281127 ((1s,2r,6e,9z,19r,20r,27e)-16,22-diazapentacyclo[14.14.1.1³,²⁰.0¹,¹⁹.0²,²²]dotriaconta-3(32),6,9,12,27-pentaene)

3D SDF for NP0281127 ((1s,2r,6e,9z,19r,20r,27e)-16,22-diazapentacyclo[14.14.1.1³,²⁰.0¹,¹⁹.0²,²²]dotriaconta-3(32),6,9,12,27-pentaene)

3D-SDF for NP0281127 ((1s,2r,6e,9z,19r,20r,27e)-16,22-diazapentacyclo[14.14.1.1³,²⁰.0¹,¹⁹.0²,²²]dotriaconta-3(32),6,9,12,27-pentaene)

PDB for NP0281127 ((1s,2r,6e,9z,19r,20r,27e)-16,22-diazapentacyclo[14.14.1.1³,²⁰.0¹,¹⁹.0²,²²]dotriaconta-3(32),6,9,12,27-pentaene)

3D PDB for NP0281127 ((1s,2r,6e,9z,19r,20r,27e)-16,22-diazapentacyclo[14.14.1.1³,²⁰.0¹,¹⁹.0²,²²]dotriaconta-3(32),6,9,12,27-pentaene)

SMILES for NP0281127 ((1s,2r,6e,9z,19r,20r,27e)-16,22-diazapentacyclo[14.14.1.1³,²⁰.0¹,¹⁹.0²,²²]dotriaconta-3(32),6,9,12,27-pentaene)

INCHI for NP0281127 ((1s,2r,6e,9z,19r,20r,27e)-16,22-diazapentacyclo[14.14.1.1³,²⁰.0¹,¹⁹.0²,²²]dotriaconta-3(32),6,9,12,27-pentaene)

Structure for NP0281127 ((1s,2r,6e,9z,19r,20r,27e)-16,22-diazapentacyclo[14.14.1.1³,²⁰.0¹,¹⁹.0²,²²]dotriaconta-3(32),6,9,12,27-pentaene)

3D Structure for NP0281127 ((1s,2r,6e,9z,19r,20r,27e)-16,22-diazapentacyclo[14.14.1.1³,²⁰.0¹,¹⁹.0²,²²]dotriaconta-3(32),6,9,12,27-pentaene)