NP-MRD: Showing NP-Card for 13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate (NP0202998)

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Record Information

Version

2.0

Created at

2022-09-04 22:21:22 UTC

Updated at

2022-09-04 22:21:22 UTC

NP-MRD ID

NP0202998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate

Description

13,19-Bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]Nonadecan-3-yl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate is found in Aconitum japonicum. 13,19-Bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]Nonadecan-3-yl benzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241501332D          

 38 44  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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 33 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241501332D          

 38 44  0  0  0  0            999 V2000
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    0.5613    2.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646    3.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    4.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    4.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    4.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  2  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C2CCC3N4CC5(C)CC(CC33C5C4CC(C(OC(C)=O)C2=C)C13)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H37NO6/c1-16-21-10-11-24-31-14-20(38-29(35)19-8-6-5-7-9-19)13-30(4)15-32(24)23(28(30)31)12-22(26(16)36-17(2)33)25(31)27(21)37-18(3)34/h5-9,20-28H,1,10-15H2,2-4H3

> <INCHI_KEY>
PRLRATWALNKVKS-UHFFFAOYSA-N

> <FORMULA>
C31H37NO6

> <MOLECULAR_WEIGHT>
519.638

> <EXACT_MASS>
519.262087915

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.49765278968809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.2933770996666683

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.032058257506725

> <JCHEM_POLAR_SURFACE_AREA>
82.13999999999999

> <JCHEM_REFRACTIVITY>
138.60769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      10.995  -2.664   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.552  -1.144   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.203  -0.960   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.850  -0.700   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.203   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.081   1.497   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.026   2.849   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.349   3.028   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.050   1.686   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.771   0.599   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.555  -0.734   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.807   0.712   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.157   0.684   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.959   2.230   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.367   2.957   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.799   2.137   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.750   0.553   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.010  -0.195   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.280  -1.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.755  -2.290   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.328  -1.313   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.405  -0.276   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.914  -1.571   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.735  -3.199   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.098  -4.767   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.670  -5.497   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.739  -6.256   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.768  -0.102   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.097   0.945   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.717   4.473   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.612   5.658   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.048   5.304   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.107   7.205   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.899   8.159   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.121   9.683   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.552  10.253   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.760   9.298   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.538   7.774   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   22                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16    9   18   22                                             
CONECT   18   17    5   19                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   10   22                                                  
CONECT   22   21   12   17                                                  
CONECT   23   19   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23    6   29                                                  
CONECT   29   28                                                            
CONECT   30   15   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Value	Source
13,19-Bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0,.0,.0,.0,]nonadecan-3-yl benzoic acid	Generator
13,19-Bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoic acid	Generator

Chemical Formula

C₃₁H₃₇NO₆

Average Mass

519.6380 Da

Monoisotopic Mass

519.26209 Da

IUPAC Name

13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate

Traditional Name

13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C2CCC3N4CC5(C)CC(CC33C5C4CC(C(OC(C)=O)C2=C)C13)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C31H37NO6/c1-16-21-10-11-24-31-14-20(38-29(35)19-8-6-5-7-9-19)13-30(4)15-32(24)23(28(30)31)12-22(26(16)36-17(2)33)25(31)27(21)37-18(3)34/h5-9,20-28H,1,10-15H2,2-4H3

InChI Key

PRLRATWALNKVKS-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

Species Name	Source	Reference
Aconitum japonicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Isoindoline
Isoindole or derivatives
Indole or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Azepane
Piperidine
N-alkylpyrrolidine
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	3.22	ALOGPS
logP	3.29	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	10.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	82.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	138.61 m³·mol⁻¹	ChemAxon
Polarizability	55.5 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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 13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate (NP0202998)

MOL for NP0202998 (13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

3D MOL for NP0202998 (13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

3D SDF for NP0202998 (13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

3D-SDF for NP0202998 (13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

PDB for NP0202998 (13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

3D PDB for NP0202998 (13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

SMILES for NP0202998 (13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

INCHI for NP0202998 (13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

Structure for NP0202998 (13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

3D Structure for NP0202998 (13,19-bis(acetyloxy)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0¹⁴,¹⁸]nonadecan-3-yl benzoate)