NP-MRD: Showing NP-Card for 2-(6-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane (NP0225508)

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Record Information

Version

2.0

Created at

2022-09-06 04:15:05 UTC

Updated at

2022-09-06 04:15:06 UTC

NP-MRD ID

NP0225508

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(6-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane

Description

2-(6-Ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-(6-Ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane is possibly neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191515152D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004191515152D          

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  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  2  0  0  0  0
  6  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
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15  2  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0225508

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1C(=C)CCC(C)C1(C)C)C=CC(C)(CCC=C(C)CCC(C)C(C)=C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H54/c1-12-32(11,22-13-14-25(4)15-17-27(6)24(2)3)23-21-26(5)16-20-30-28(7)18-19-29(8)31(30,9)10/h12,14,21,23,26-27,29-30H,1-2,7,13,15-20,22H2,3-6,8-11H3

> <INCHI_KEY>
XXQORUYLYHOQDQ-UHFFFAOYSA-N

> <FORMULA>
C32H54

> <MOLECULAR_WEIGHT>
438.784

> <EXACT_MASS>
438.422551739

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.04149253983559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane

> <ALOGPS_LOGP>
9.12

> <JCHEM_LOGP>
10.752427325666666

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
148.0743

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(6-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.852 -11.784   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.129 -13.036   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104 -15.964   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.564 -13.296   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334 -11.963   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    2   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   31                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   17   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₄

Average Mass

438.7840 Da

Monoisotopic Mass

438.42255 Da

IUPAC Name

2-(6-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane

Traditional Name

2-(6-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane

CAS Registry Number

Not Available

SMILES

CC(CCC1C(=C)CCC(C)C1(C)C)C=CC(C)(CCC=C(C)CCC(C)C(C)=C)C=C

InChI Identifier

InChI=1S/C32H54/c1-12-32(11,22-13-14-25(4)15-17-27(6)24(2)3)23-21-26(5)16-20-30-28(7)18-19-29(8)31(30,9)10/h12,14,21,23,26-27,29-30H,1-2,7,13,15-20,22H2,3-6,8-11H3

InChI Key

XXQORUYLYHOQDQ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

a small molecule (CPD-13466 )

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	9.12	ALOGPS
logP	10.75	ChemAxon
logS	-7.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	148.07 m³·mol⁻¹	ChemAxon
Polarizability	58.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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

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 2-(6-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane (NP0225508)

MOL for NP0225508 (2-(6-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane)

3D MOL for NP0225508 (2-(6-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane)

3D SDF for NP0225508 (2-(6-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane)

3D-SDF for NP0225508 (2-(6-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane)

PDB for NP0225508 (2-(6-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane)

3D PDB for NP0225508 (2-(6-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane)

SMILES for NP0225508 (2-(6-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane)

INCHI for NP0225508 (2-(6-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane)

Structure for NP0225508 (2-(6-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane)

3D Structure for NP0225508 (2-(6-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trien-1-yl)-1,1,6-trimethyl-3-methylidenecyclohexane)