NP-MRD: Showing NP-Card for methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate (NP0311533)

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Record Information

Version

2.0

Created at

2022-09-11 07:35:28 UTC

Updated at

2022-09-11 07:35:28 UTC

NP-MRD ID

NP0311533

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate

Description

Methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]Tetradecan-13-yl]propanoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]Tetradecan-13-yl]propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241500422D          

 34 37  0  0  0  0            999 V2000
   -2.3307    7.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    6.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    6.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    7.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    5.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145    4.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    4.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596    4.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    3.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977    3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    2.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    1.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772    2.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186    3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735    4.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5805    4.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215    4.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244    6.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    2.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    0.3805    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  9 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
 21 23  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END


  Mrv1533004241500422D          

 34 37  0  0  0  0            999 V2000
   -2.3307    7.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    6.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    6.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    7.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    5.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145    4.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    4.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596    4.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    3.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977    3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    2.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    1.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772    2.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186    3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735    4.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5805    4.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215    4.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244    6.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    2.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    0.3805    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  9 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
 21 23  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311533

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC12CC11CCC3(C)C(CCC3(C)C1CC(O)C2C=C)C(C)CCC(=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-8-21-24(32)17-25-28(6)13-11-22(20(4)9-10-23(31)19(2)3)27(28,5)15-16-30(25)18-29(21,30)14-12-26(33)34-7/h8,20-22,24-25,32H,1-2,9-18H2,3-7H3

> <INCHI_KEY>
RFGUXAMCGPFGKB-UHFFFAOYSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
56.05376279596163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
5.703251614333335

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.735827194911522

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7273012013147401

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
135.589

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.351  14.417   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.671  12.910   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.135  12.434   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.280  13.465   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.456  10.928   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.920  10.452   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.240   8.946   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.734   8.626   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.765   7.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.258   7.161   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.782   5.696   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.813   4.552   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.348   4.076   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.652   3.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.059   2.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.089   3.538   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.319   4.872   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.851   5.033   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.795   6.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.301   6.657   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.777   8.121   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.284   8.442   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.747   9.266   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.223  10.731   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.192  11.875   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.318   2.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.318   0.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.984   3.020   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.651   2.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.317   3.020   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.317   4.560   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.017   2.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.350   3.020   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.017   0.710   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   23                                             
CONECT    8    7    9                                                       
CONECT    9    8    7   10   19                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   17                                             
CONECT   13   12                                                            
CONECT   14   12   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    9   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    7   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   14   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0,.0,]tetradecan-13-yl]propanoic acid	Generator
Methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid	Generator

Chemical Formula

C₃₀H₄₆O₄

Average Mass

470.6940 Da

Monoisotopic Mass

470.33961 Da

IUPAC Name

methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate

Traditional Name

methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC12CC11CCC3(C)C(CCC3(C)C1CC(O)C2C=C)C(C)CCC(=O)C(C)=C

InChI Identifier

InChI=1S/C30H46O4/c1-8-21-24(32)17-25-28(6)13-11-22(20(4)9-10-23(31)19(2)3)27(28,5)15-16-30(25)18-29(21,30)14-12-26(33)34-7/h8,20-22,24-25,32H,1-2,9-18H2,3-7H3

InChI Key

RFGUXAMCGPFGKB-UHFFFAOYSA-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 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

Pinguisane sesquiterpenoid
Sesquiterpenoid
Carbocyclic fatty acid
Fatty acid ester
Hydroxy fatty acid
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Alpha,beta-unsaturated ketone
Methyl ester
Enone
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
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	4.46	ALOGPS
logP	5.7	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	19.74	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	135.59 m³·mol⁻¹	ChemAxon
Polarizability	56.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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 methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate (NP0311533)

MOL for NP0311533 (methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate)

3D MOL for NP0311533 (methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate)

3D SDF for NP0311533 (methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate)

3D-SDF for NP0311533 (methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate)

PDB for NP0311533 (methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate)

3D PDB for NP0311533 (methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate)

SMILES for NP0311533 (methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate)

INCHI for NP0311533 (methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate)

Structure for NP0311533 (methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate)

3D Structure for NP0311533 (methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate)