NP-MRD: Showing NP-Card for 24-Methylcycloart-23-en-3beta-yl acetate (NP0336184)

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Record Information

Version

2.0

Created at

2024-09-11 05:06:51 UTC

Updated at

2024-09-11 05:06:52 UTC

NP-MRD ID

NP0336184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24-Methylcycloart-23-en-3beta-yl acetate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307392D          

 35 39  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 10  2  0  0  0  0
 22 21  1  0  0  0  0
 23  4  1  0  0  0  0
 23 11  1  0  0  0  0
 24  5  1  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 15  1  0  0  0  0
 29  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 31  9  1  0  0  0  0
 31 16  1  0  0  0  0
 31 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 17  1  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 33 19  1  0  0  0  0
 33 20  1  0  0  0  0
 33 27  1  0  0  0  0
 33 32  1  0  0  0  0
 34 24  2  0  0  0  0
 35 24  1  0  0  0  0
 35 28  1  0  0  0  0
M  END


  Mrv2104 05262307392D          

 35 39  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 10  2  0  0  0  0
 22 21  1  0  0  0  0
 23  4  1  0  0  0  0
 23 11  1  0  0  0  0
 24  5  1  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 15  1  0  0  0  0
 29  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 31  9  1  0  0  0  0
 31 16  1  0  0  0  0
 31 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 17  1  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 33 19  1  0  0  0  0
 33 20  1  0  0  0  0
 33 27  1  0  0  0  0
 33 32  1  0  0  0  0
 34 24  2  0  0  0  0
 35 24  1  0  0  0  0
 35 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(\C)=C\CC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC(C)=O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h10,21,23,25-28H,11-20H2,1-9H3/b22-10+

> <INCHI_KEY>
BBSRNANRWHSVJE-LSHDLFTRNA-N

> <FORMULA>
C33H54O2

> <MOLECULAR_WEIGHT>
482.793

> <EXACT_MASS>
482.412380979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
61.089423248917186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl acetate

> <JCHEM_LOGP>
8.275806886000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003778174183404

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
145.73329999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      15.015   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.909   8.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.125   4.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.541   3.444   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.007   0.186   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.855   0.858   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.019   6.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.490   7.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.025   3.715   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.501   5.164   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.032   2.538   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   29                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   31                                                            
CONECT   10   11   22                                                       
CONECT   11   10   23                                                       
CONECT   12   13   26                                                       
CONECT   13   12   27                                                       
CONECT   14   16   25                                                       
CONECT   15   17   28                                                       
CONECT   16   14   31                                                       
CONECT   17   15   32                                                       
CONECT   18   19   30                                                       
CONECT   19   18   33                                                       
CONECT   20   32   33                                                       
CONECT   21    1    2   22                                                  
CONECT   22    3   10   21                                                  
CONECT   23    4   11   25                                                  
CONECT   24    5   34   35                                                  
CONECT   25   14   23   30                                                  
CONECT   26   12   29   32                                                  
CONECT   27   13   31   33                                                  
CONECT   28   15   29   35                                                  
CONECT   29    6    7   26   28                                             
CONECT   30    8   18   25   31                                             
CONECT   31    9   16   27   30                                             
CONECT   32   17   20   26   33                                             
CONECT   33   19   20   27   32                                             
CONECT   34   24                                                            
CONECT   35   24   28                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₄O₂

Average Mass

482.7930 Da

Monoisotopic Mass

482.41238 Da

IUPAC Name

15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl acetate

Traditional Name

15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)C(\C)=C\CC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC(C)=O)C4(C)C

InChI Identifier

InChI=1/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h10,21,23,25-28H,11-20H2,1-9H3/b22-10+

InChI Key

BBSRNANRWHSVJE-LSHDLFTRNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	8.28	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	145.73 m³·mol⁻¹	ChemAxon
Polarizability	61.09 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	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 24-Methylcycloart-23-en-3beta-yl acetate (NP0336184)

MOL for NP0336184 (24-Methylcycloart-23-en-3beta-yl acetate)

3D MOL for NP0336184 (24-Methylcycloart-23-en-3beta-yl acetate)

3D SDF for NP0336184 (24-Methylcycloart-23-en-3beta-yl acetate)

3D-SDF for NP0336184 (24-Methylcycloart-23-en-3beta-yl acetate)

PDB for NP0336184 (24-Methylcycloart-23-en-3beta-yl acetate)

3D PDB for NP0336184 (24-Methylcycloart-23-en-3beta-yl acetate)

SMILES for NP0336184 (24-Methylcycloart-23-en-3beta-yl acetate)

INCHI for NP0336184 (24-Methylcycloart-23-en-3beta-yl acetate)

Structure for NP0336184 (24-Methylcycloart-23-en-3beta-yl acetate)

3D Structure for NP0336184 (24-Methylcycloart-23-en-3beta-yl acetate)