NP-MRD: Showing NP-Card for (1r,2s,6r,10s,11r,13s,14r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl benzoate (NP0272490)

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Record Information

Version

2.0

Created at

2022-09-08 19:07:57 UTC

Updated at

2022-09-08 19:07:57 UTC

NP-MRD ID

NP0272490

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,6r,10s,11r,13s,14r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl benzoate

Description

CHEMBL1096215 belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on CHEMBL1096215.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082221072D          

 43 47  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309082221072D          

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   -1.0102   -3.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -3.4379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1168   -4.1524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2957   -4.8668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -5.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -5.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -7.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -7.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -4.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -3.4379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7122   -4.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -2.7234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2432   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315   -1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -0.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -2.9997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4701   -2.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -3.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440   -3.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -4.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -3.5609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1168   -2.7234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7082   -2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -2.2985    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  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 38  1  1  0  0  0
 32 39  1  0  0  0  0
 24 39  1  0  0  0  0
 26 40  1  0  0  0  0
 40 12  1  6  0  0  0
 40 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272490

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)C[C@H]1OC(=O)C1=CC=CC=C1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O8/c1-5-6-7-8-9-13-16-28(37)43-35-27(42-31(39)24-14-11-10-12-15-24)20-33(40)25(29(35)32(35,3)4)18-23(21-36)19-34(41)26(33)17-22(2)30(34)38/h10-12,14-15,17-18,25-27,29,36,40-41H,5-9,13,16,19-21H2,1-4H3/t25-,26-,27+,29+,33+,34+,35-/m0/s1

> <INCHI_KEY>
XCZMBPWIQJRZDE-VSHBPWGQSA-N

> <FORMULA>
C35H46O8

> <MOLECULAR_WEIGHT>
594.745

> <EXACT_MASS>
594.319268441

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.43132037905617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl benzoate

> <JCHEM_LOGP>
5.044166792333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.08273778498425

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.578507218087896

> <JCHEM_PKA_STRONGEST_BASIC>
-2.731611851706967

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
162.56740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.889  -6.417   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.555  -7.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.221  -6.417   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.888  -7.187   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.554  -6.417   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.220  -7.187   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.887  -6.417   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.553  -7.187   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.219  -6.417   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.219  -4.877   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.886  -7.187   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.552  -6.417   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.218  -7.751   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.552  -9.085   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.218 -10.418   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.758 -10.418   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.552 -11.752   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.218 -13.086   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.552 -14.420   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.092 -14.420   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.862 -13.086   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.092 -11.752   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.758  -7.751   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.528  -6.417   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.196  -7.805   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.758  -5.084   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.321  -3.650   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.792  -3.196   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.022  -1.673   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.455  -1.111   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.065  -4.064   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.180  -5.599   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.477  -4.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.525  -6.349   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.922  -5.702   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.227  -7.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.275  -8.989   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.698  -8.044   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.051  -6.647   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.218  -5.084   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.322  -5.084   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.973  -3.688   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.642  -4.291   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   40   41                                             
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   13   24                                                       
CONECT   24   23   25   26   39                                             
CONECT   25   24                                                            
CONECT   26   24   27   40                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   34   39                                             
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   32   24                                                  
CONECT   40   26   12   41                                                  
CONECT   41   40   12   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₈

Average Mass

594.7450 Da

Monoisotopic Mass

594.31927 Da

IUPAC Name

(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl benzoate

Traditional Name

(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl benzoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)C[C@H]1OC(=O)C1=CC=CC=C1)C2(C)C

InChI Identifier

InChI=1S/C35H46O8/c1-5-6-7-8-9-13-16-28(37)43-35-27(42-31(39)24-14-11-10-12-15-24)20-33(40)25(29(35)32(35,3)4)18-23(21-36)19-34(41)26(33)17-22(2)30(34)38/h10-12,14-15,17-18,25-27,29,36,40-41H,5-9,13,16,19-21H2,1-4H3/t25-,26-,27+,29+,33+,34+,35-/m0/s1

InChI Key

XCZMBPWIQJRZDE-VSHBPWGQSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Benzoate ester
Carane monoterpenoid
Benzoic acid or derivatives
Benzoyl
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	5.04	ChemAxon
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	162.57 m³·mol⁻¹	ChemAxon
Polarizability	67.43 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

24671232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46886773

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,6r,10s,11r,13s,14r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl benzoate (NP0272490)

MOL for NP0272490 ((1r,2s,6r,10s,11r,13s,14r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl benzoate)

3D MOL for NP0272490 ((1r,2s,6r,10s,11r,13s,14r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl benzoate)

3D SDF for NP0272490 ((1r,2s,6r,10s,11r,13s,14r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl benzoate)

3D-SDF for NP0272490 ((1r,2s,6r,10s,11r,13s,14r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl benzoate)

PDB for NP0272490 ((1r,2s,6r,10s,11r,13s,14r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl benzoate)

3D PDB for NP0272490 ((1r,2s,6r,10s,11r,13s,14r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl benzoate)

SMILES for NP0272490 ((1r,2s,6r,10s,11r,13s,14r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl benzoate)

INCHI for NP0272490 ((1r,2s,6r,10s,11r,13s,14r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl benzoate)

Structure for NP0272490 ((1r,2s,6r,10s,11r,13s,14r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl benzoate)

3D Structure for NP0272490 ((1r,2s,6r,10s,11r,13s,14r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-(nonanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl benzoate)