NP-MRD: Showing NP-Card for (4ar,6ar,6bs,8as,12as,14as,14br)-2,2,4a,6a,9,9,12a,14a-octamethyl-1,3,4,5,6,6b,7,8,8a,10,11,12,14,14b-tetradecahydropicene (NP0243745)

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Record Information

Version

2.0

Created at

2022-09-07 04:21:37 UTC

Updated at

2022-09-07 04:21:37 UTC

NP-MRD ID

NP0243745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4ar,6ar,6bs,8as,12as,14as,14br)-2,2,4a,6a,9,9,12a,14a-octamethyl-1,3,4,5,6,6b,7,8,8a,10,11,12,14,14b-tetradecahydropicene

Description

(4AS,6aS,6bR,8aR,12aR,12bS,14bS)-4,4,6b,8a,11,11,12b,14b-octamethyl-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 triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (4aS,6aS,6bR,8aR,12aR,12bS,14bS)-4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072206212D          

 30 34  0  0  1  0            999 V2000
    3.8136   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  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  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  6  0  0  0
  2 30  1  0  0  0  0
M  END


  Mrv1652309072206212D          

 30 34  0  0  1  0            999 V2000
    3.8136   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  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  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  6  0  0  0
  2 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC[C@H]5C(C)(C)CCC[C@]5(C)C4=CC[C@@]3(C)[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H50/c1-25(2)16-17-27(5)18-19-29(7)22-10-11-23-26(3,4)13-9-14-28(23,6)21(22)12-15-30(29,8)24(27)20-25/h12,22-24H,9-11,13-20H2,1-8H3/t22-,23+,24-,27-,28-,29-,30+/m1/s1

> <INCHI_KEY>
GAYMPSVFXABRFZ-ROEJAOJLSA-N

> <FORMULA>
C30H50

> <MOLECULAR_WEIGHT>
410.73

> <EXACT_MASS>
410.39125161

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.01848995833781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,12aR,12bS,14bS)-4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene

> <JCHEM_LOGP>
8.633951901333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
130.3918

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,6aR,6bS,8aS,12aS,14aS,14bR)-2,2,4a,6a,9,9,12a,14a-octamethyl-1,3,4,5,6,6b,7,8,8a,10,11,12,14,14b-tetradecahydropicene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.119  -5.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.833  -6.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -1.183   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.078  -1.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.793  -1.990   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.646  -5.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   30                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   29                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   27                                             
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   15   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   12   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   10   28   29                                             
CONECT   28   27                                                            
CONECT   29   27    6   30                                                  
CONECT   30   29    2                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀

Average Mass

410.7300 Da

Monoisotopic Mass

410.39125 Da

IUPAC Name

(4aS,6aS,6bR,8aR,12aR,12bS,14bS)-4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene

Traditional Name

(4aR,6aR,6bS,8aS,12aS,14aS,14bR)-2,2,4a,6a,9,9,12a,14a-octamethyl-1,3,4,5,6,6b,7,8,8a,10,11,12,14,14b-tetradecahydropicene

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC[C@H]5C(C)(C)CCC[C@]5(C)C4=CC[C@@]3(C)[C@@H]2C1

InChI Identifier

InChI=1S/C30H50/c1-25(2)16-17-27(5)18-19-29(7)22-10-11-23-26(3,4)13-9-14-28(23,6)21(22)12-15-30(29,8)24(27)20-25/h12,22-24H,9-11,13-20H2,1-8H3/t22-,23+,24-,27-,28-,29-,30+/m1/s1

InChI Key

GAYMPSVFXABRFZ-ROEJAOJLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
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	8.63	ChemAxon
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	130.39 m³·mol⁻¹	ChemAxon
Polarizability	53.02 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

163013810

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4ar,6ar,6bs,8as,12as,14as,14br)-2,2,4a,6a,9,9,12a,14a-octamethyl-1,3,4,5,6,6b,7,8,8a,10,11,12,14,14b-tetradecahydropicene (NP0243745)

MOL for NP0243745 ((4ar,6ar,6bs,8as,12as,14as,14br)-2,2,4a,6a,9,9,12a,14a-octamethyl-1,3,4,5,6,6b,7,8,8a,10,11,12,14,14b-tetradecahydropicene)

3D MOL for NP0243745 ((4ar,6ar,6bs,8as,12as,14as,14br)-2,2,4a,6a,9,9,12a,14a-octamethyl-1,3,4,5,6,6b,7,8,8a,10,11,12,14,14b-tetradecahydropicene)

3D SDF for NP0243745 ((4ar,6ar,6bs,8as,12as,14as,14br)-2,2,4a,6a,9,9,12a,14a-octamethyl-1,3,4,5,6,6b,7,8,8a,10,11,12,14,14b-tetradecahydropicene)

3D-SDF for NP0243745 ((4ar,6ar,6bs,8as,12as,14as,14br)-2,2,4a,6a,9,9,12a,14a-octamethyl-1,3,4,5,6,6b,7,8,8a,10,11,12,14,14b-tetradecahydropicene)

PDB for NP0243745 ((4ar,6ar,6bs,8as,12as,14as,14br)-2,2,4a,6a,9,9,12a,14a-octamethyl-1,3,4,5,6,6b,7,8,8a,10,11,12,14,14b-tetradecahydropicene)

3D PDB for NP0243745 ((4ar,6ar,6bs,8as,12as,14as,14br)-2,2,4a,6a,9,9,12a,14a-octamethyl-1,3,4,5,6,6b,7,8,8a,10,11,12,14,14b-tetradecahydropicene)

SMILES for NP0243745 ((4ar,6ar,6bs,8as,12as,14as,14br)-2,2,4a,6a,9,9,12a,14a-octamethyl-1,3,4,5,6,6b,7,8,8a,10,11,12,14,14b-tetradecahydropicene)

INCHI for NP0243745 ((4ar,6ar,6bs,8as,12as,14as,14br)-2,2,4a,6a,9,9,12a,14a-octamethyl-1,3,4,5,6,6b,7,8,8a,10,11,12,14,14b-tetradecahydropicene)

Structure for NP0243745 ((4ar,6ar,6bs,8as,12as,14as,14br)-2,2,4a,6a,9,9,12a,14a-octamethyl-1,3,4,5,6,6b,7,8,8a,10,11,12,14,14b-tetradecahydropicene)

3D Structure for NP0243745 ((4ar,6ar,6bs,8as,12as,14as,14br)-2,2,4a,6a,9,9,12a,14a-octamethyl-1,3,4,5,6,6b,7,8,8a,10,11,12,14,14b-tetradecahydropicene)