NP-MRD: Showing NP-Card for 13-[(6r)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one (NP0299384)

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Record Information

Version

2.0

Created at

2022-09-10 11:11:02 UTC

Updated at

2022-09-10 11:11:02 UTC

NP-MRD ID

NP0299384

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-[(6r)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one

Description

13-[(6R)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one belongs to the class of organic compounds known as cyclic carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle. 13-[(6r)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one is found in Albizia amara. Based on a literature review very few articles have been published on 13-[(6R)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102213112D          

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M  END


  Mrv1652309102213112D          

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    3.5344    7.8455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    8.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    9.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   10.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   10.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   11.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   10.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   10.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8242   10.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355    9.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832    9.1301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    9.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    8.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    7.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536    6.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    6.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304    5.6701    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  2  0  0  0  0
  5  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(=O)CCCCCCCC[C@@H]1CC(O)=NCCCN(C)CCCCN(C)CCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C29H58N4O2/c1-5-6-18-28(34)19-12-10-8-7-9-11-17-27-26-29(35)30-20-15-23-31(2)21-13-14-22-32(3)24-16-25-33(27)4/h27H,5-26H2,1-4H3,(H,30,35)/t27-/m1/s1

> <INCHI_KEY>
JZYOIEIVFSLACH-HHHXNRCGSA-N

> <FORMULA>
C29H58N4O2

> <MOLECULAR_WEIGHT>
494.809

> <EXACT_MASS>
494.455977124

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
63.17677480001243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-[(6R)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one

> <JCHEM_LOGP>
2.4059443154780435

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.925074213195397

> <JCHEM_PKA_STRONGEST_BASIC>
10.226350830801344

> <JCHEM_POLAR_SURFACE_AREA>
59.38

> <JCHEM_REFRACTIVITY>
151.5178999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
13-[(6R)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.881  11.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.547  10.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.214  11.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.880  10.365   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.546  11.135   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.546  12.675   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.213  10.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.121  11.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.455  10.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.788  11.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.122  10.365   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.456  11.135   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.789  10.365   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.123  11.135   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.123  12.675   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.674  12.154   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.731  13.372   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.192  13.325   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       6.597  14.645   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.443  16.323   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.660  17.266   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.453  18.792   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       8.670  19.735   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.462  21.261   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.095  19.152   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.313  20.095   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.738  19.512   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.946  17.986   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      11.729  17.043   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      10.303  17.626   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.937  15.517   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.719  14.574   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.927  13.048   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.709  12.105   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.950  10.584   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   15   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₅₈N₄O₂

Average Mass

494.8090 Da

Monoisotopic Mass

494.45598 Da

IUPAC Name

13-[(6R)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one

Traditional Name

13-[(6R)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one

CAS Registry Number

Not Available

SMILES

CCCCC(=O)CCCCCCCC[C@@H]1CC(O)=NCCCN(C)CCCCN(C)CCCN1C

InChI Identifier

InChI=1S/C29H58N4O2/c1-5-6-18-28(34)19-12-10-8-7-9-11-17-27-26-29(35)30-20-15-23-31(2)21-13-14-22-32(3)24-16-25-33(27)4/h27H,5-26H2,1-4H3,(H,30,35)/t27-/m1/s1

InChI Key

JZYOIEIVFSLACH-HHHXNRCGSA-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

Species Name	Source	Reference
Albizia amara	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Cyclic carboximidic acids

Alternative Parents

Substituents

Cyclic carboximidic acid
Ketone
Tertiary amine
Tertiary aliphatic amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.41	ChemAxon
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	10.23	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.38 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	151.52 m³·mol⁻¹	ChemAxon
Polarizability	63.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

163191066

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-[(6r)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one (NP0299384)

MOL for NP0299384 (13-[(6r)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one)

3D MOL for NP0299384 (13-[(6r)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one)

3D SDF for NP0299384 (13-[(6r)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one)

3D-SDF for NP0299384 (13-[(6r)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one)

PDB for NP0299384 (13-[(6r)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one)

3D PDB for NP0299384 (13-[(6r)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one)

SMILES for NP0299384 (13-[(6r)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one)

INCHI for NP0299384 (13-[(6r)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one)

Structure for NP0299384 (13-[(6r)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one)

3D Structure for NP0299384 (13-[(6r)-8-hydroxy-1,5,13-trimethyl-1,5,9,13-tetraazacycloheptadec-8-en-6-yl]tridecan-5-one)