NP-MRD: Showing NP-Card for n,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine (NP0237159)

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Record Information

Version

2.0

Created at

2022-09-06 20:13:21 UTC

Updated at

2022-09-06 20:13:21 UTC

NP-MRD ID

NP0237159

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine

Description

N,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosan-18-amine belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. n,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine is found in Buxus sempervirens. N,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosan-18-amine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261510332D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004261510332D          

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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1CCC23CC22CCC4(C)C5C(CC4(C)C2CCC3C1(C)C)OCN(C)C5C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46N2O/c1-17-22-18(30-16-29(17)7)14-25(5)20-9-8-19-23(2,3)21(28-6)10-11-26(19)15-27(20,26)13-12-24(22,25)4/h17-22,28H,8-16H2,1-7H3

> <INCHI_KEY>
IBBJBVLTEQHUQV-UHFFFAOYSA-N

> <FORMULA>
C27H46N2O

> <MOLECULAR_WEIGHT>
414.678

> <EXACT_MASS>
414.361014109

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.5692857498571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.4851963150000005

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.75283068119443

> <JCHEM_POLAR_SURFACE_AREA>
24.5

> <JCHEM_REFRACTIVITY>
122.67279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -1.023  -3.266   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.396  -1.860   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.136  -1.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.763  -0.293   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.295  -0.134   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.199  -1.380   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.827   0.026   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.731  -1.220   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.358   0.186   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.890   0.346   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.794  -0.901   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.565   0.432   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.326  -1.063   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.471  -0.033   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.152   1.473   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      12.935  -0.510   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      14.080   0.519   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.254  -2.017   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.109  -3.047   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.645  -2.570   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.310  -3.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.167  -2.307   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.690  -3.771   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.635  -2.467   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.008  -3.873   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.476  -4.033   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.572  -2.787   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.040  -2.946   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.146  -4.483   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.826  -3.894   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   27                                             
CONECT    7    6    8                                                       
CONECT    8    7    6    9   24                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   22                                             
CONECT   12   11                                                            
CONECT   13   11   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   11   23   24                                             
CONECT   23   22                                                            
CONECT   24   22    8   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    6   28                                                  
CONECT   28   27    3   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₆N₂O

Average Mass

414.6780 Da

Monoisotopic Mass

414.36101 Da

IUPAC Name

N,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine

Traditional Name

N,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine

CAS Registry Number

Not Available

SMILES

CNC1CCC23CC22CCC4(C)C5C(CC4(C)C2CCC3C1(C)C)OCN(C)C5C

InChI Identifier

InChI=1S/C27H46N2O/c1-17-22-18(30-16-29(17)7)14-25(5)20-9-8-19-23(2,3)21(28-6)10-11-26(19)15-27(20,26)13-12-24(22,25)4/h17-22,28H,8-16H2,1-7H3

InChI Key

IBBJBVLTEQHUQV-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
Buxus sempervirens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Pinguisane sesquiterpenoid
1,3-oxazinane
Oxazinane
Hemiaminal
Secondary aliphatic amine
Secondary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.44	ALOGPS
logP	4.49	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	10.75	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	24.5 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	122.67 m³·mol⁻¹	ChemAxon
Polarizability	51.57 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

73214708

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine (NP0237159)

MOL for NP0237159 (n,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine)

3D MOL for NP0237159 (n,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine)

3D SDF for NP0237159 (n,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine)

3D-SDF for NP0237159 (n,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine)

PDB for NP0237159 (n,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine)

3D PDB for NP0237159 (n,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine)

SMILES for NP0237159 (n,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine)

INCHI for NP0237159 (n,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine)

Structure for NP0237159 (n,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine)

3D Structure for NP0237159 (n,4,6,7,12,17,17-heptamethyl-9-oxa-7-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-amine)