NP-MRD: Showing NP-Card for 1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,9,10,11,12,12b,13,14b-hexadecahydropicene (NP0180024)

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Record Information

Version

2.0

Created at

2022-09-03 18:19:11 UTC

Updated at

2022-09-03 18:19:11 UTC

NP-MRD ID

NP0180024

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,9,10,11,12,12b,13,14b-hexadecahydropicene

Description

1,2,4A,6a,6b,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms. 1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,9,10,11,12,12b,13,14b-hexadecahydropicene is found in Haloxylon salicornicum. 1,2,4A,6a,6b,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene is possibly neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171507202D          

 29 33  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004171507202D          

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M  END
> <DATABASE_ID>
NP0180024

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCCC(C)C5CCC34C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48/c1-19-12-15-26(4)17-18-28(6)23(25(26)21(19)3)10-11-24-27(5)14-8-9-20(2)22(27)13-16-29(24,28)7/h10,19-22,24-25H,8-9,11-18H2,1-7H3

> <INCHI_KEY>
KIGOXANJBVQEHO-UHFFFAOYSA-N

> <FORMULA>
C29H48

> <MOLECULAR_WEIGHT>
396.703

> <EXACT_MASS>
396.375601546

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
51.56198262982524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene

> <ALOGPS_LOGP>
7.45

> <JCHEM_LOGP>
8.320876757666667

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
125.99019999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,9,10,11,12,12b,13,14b-hexadecahydropicene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.206  -5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.114 -11.137   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874  -5.803   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   27                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   25                                             
CONECT   10    9                                                            
CONECT   11    9   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   17   22                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    9   14   26                                             
CONECT   26   25                                                            
CONECT   27   11    5   28                                                  
CONECT   28   27    2   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈

Average Mass

396.7030 Da

Monoisotopic Mass

396.37560 Da

IUPAC Name

1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene

Traditional Name

1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,9,10,11,12,12b,13,14b-hexadecahydropicene

CAS Registry Number

Not Available

SMILES

CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCCC(C)C5CCC34C)C2C1C

InChI Identifier

InChI=1S/C29H48/c1-19-12-15-26(4)17-18-28(6)23(25(26)21(19)3)10-11-24-27(5)14-8-9-20(2)22(27)13-16-29(24,28)7/h10,19-22,24-25H,8-9,11-18H2,1-7H3

InChI Key

KIGOXANJBVQEHO-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
Haloxylon salicornicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Polycyclic hydrocarbons

Sub Class

Not Available

Direct Parent

Polycyclic hydrocarbons

Alternative Parents

Substituents

Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	7.45	ALOGPS
logP	8.32	ChemAxon
logS	-7.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	125.99 m³·mol⁻¹	ChemAxon
Polarizability	51.56 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

75296743

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,9,10,11,12,12b,13,14b-hexadecahydropicene (NP0180024)

MOL for NP0180024 (1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,9,10,11,12,12b,13,14b-hexadecahydropicene)

3D MOL for NP0180024 (1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,9,10,11,12,12b,13,14b-hexadecahydropicene)

3D SDF for NP0180024 (1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,9,10,11,12,12b,13,14b-hexadecahydropicene)

3D-SDF for NP0180024 (1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,9,10,11,12,12b,13,14b-hexadecahydropicene)

PDB for NP0180024 (1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,9,10,11,12,12b,13,14b-hexadecahydropicene)

3D PDB for NP0180024 (1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,9,10,11,12,12b,13,14b-hexadecahydropicene)

SMILES for NP0180024 (1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,9,10,11,12,12b,13,14b-hexadecahydropicene)

INCHI for NP0180024 (1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,9,10,11,12,12b,13,14b-hexadecahydropicene)

Structure for NP0180024 (1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,9,10,11,12,12b,13,14b-hexadecahydropicene)

3D Structure for NP0180024 (1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,9,10,11,12,12b,13,14b-hexadecahydropicene)