NP-MRD: Showing NP-Card for 3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid (NP0220499)

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Record Information

Version

2.0

Created at

2022-09-05 21:49:45 UTC

Updated at

2022-09-05 21:49:45 UTC

NP-MRD ID

NP0220499

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid

Description

3-[7-(Acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]Tetradecan-13-yl]propanoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid is found in Kadsura heteroclita. 3-[7-(Acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]Tetradecan-13-yl]propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171518232D          

 38 42  0  0  0  0            999 V2000
    4.4349    2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3511    1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1753    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9706    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1464    1.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980    1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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 36 37  1  0  0  0  0
 11 37  1  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004171518232D          

 38 42  0  0  0  0            999 V2000
    4.4349    2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4965   -0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738   -0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202   -1.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    2.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001    0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    1.7079    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 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
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 11 37  1  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220499

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1CC(OC(C)=O)C2(C)C3CCC(C(C)=C)C4(CCC(O)=O)CC34CCC12C)C1CC=C(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O6/c1-18(2)22-9-11-25-30(7)26(37-21(5)33)16-23(20(4)24-10-8-19(3)28(36)38-24)29(30,6)14-15-32(25)17-31(22,32)13-12-27(34)35/h8,20,22-26H,1,9-17H2,2-7H3,(H,34,35)

> <INCHI_KEY>
XOFMGLIUAQNIAH-UHFFFAOYSA-N

> <FORMULA>
C32H46O6

> <MOLECULAR_WEIGHT>
526.714

> <EXACT_MASS>
526.329439201

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.618825845850566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
5.709879921333333

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.686830895887568

> <JCHEM_PKA_STRONGEST_BASIC>
-6.620918529349899

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
144.37319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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       8.279   4.597   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.107   3.299   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.645   3.367   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.356   4.733   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.894   4.801   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.722   3.503   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.261   3.571   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.012   2.136   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.840   0.838   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.473   2.068   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.396   1.932   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.084   0.554   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.986  -0.526   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.215  -2.048   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.648  -2.612   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.853  -1.653   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.876  -4.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.620   0.185   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.527  -1.352   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.178  -0.355   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924  -1.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.482  -2.414   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.293  -1.435   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.851  -1.975   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.598  -3.494   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.338  -0.997   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.547   0.084   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.028   0.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.488   1.779   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.467   2.968   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.926   4.410   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.986   2.715   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.800   1.603   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.989   0.624   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.242   2.143   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.684   2.683   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.873   1.704   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.284   3.188   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3                                                       
CONECT   11    2   12   37                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20   37                                             
CONECT   19   18                                                            
CONECT   20   18   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28   33   34                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   27   34                                                       
CONECT   34   33   20   27   35                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   11   18   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
3-[7-(Acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0,.0,]tetradecan-13-yl]propanoate	Generator
3-[7-(Acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate	Generator

Chemical Formula

C₃₂H₄₆O₆

Average Mass

526.7140 Da

Monoisotopic Mass

526.32944 Da

IUPAC Name

3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid

Traditional Name

3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C1CC(OC(C)=O)C2(C)C3CCC(C(C)=C)C4(CCC(O)=O)CC34CCC12C)C1CC=C(C)C(=O)O1

InChI Identifier

InChI=1S/C32H46O6/c1-18(2)22-9-11-25-30(7)26(37-21(5)33)16-23(20(4)24-10-8-19(3)28(36)38-24)29(30,6)14-15-32(25)17-31(22,32)13-12-27(34)35/h8,20,22-26H,1,9-17H2,2-7H3,(H,34,35)

InChI Key

XOFMGLIUAQNIAH-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
Kadsura heteroclita	LOTUS Database	35616633

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
Carbocyclic fatty acid
Tricarboxylic acid or derivatives
Dihydropyranone
Pyran
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.57	ALOGPS
logP	5.71	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.69	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.37 m³·mol⁻¹	ChemAxon
Polarizability	60.62 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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 3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid (NP0220499)

MOL for NP0220499 (3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

3D MOL for NP0220499 (3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

3D SDF for NP0220499 (3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

3D-SDF for NP0220499 (3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

PDB for NP0220499 (3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

3D PDB for NP0220499 (3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

SMILES for NP0220499 (3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

INCHI for NP0220499 (3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

Structure for NP0220499 (3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

3D Structure for NP0220499 (3-[7-(acetyloxy)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)