NP-MRD: Showing NP-Card for (1r,3s,4s,5s,6e,8r,10r,12s,13s,14s,15s)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0¹,⁵]hexadec-6-en-4-yl benzoate (NP0157830)

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Record Information

Version

2.0

Created at

2022-09-02 15:18:55 UTC

Updated at

2022-09-02 15:18:56 UTC

NP-MRD ID

NP0157830

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,4s,5s,6e,8r,10r,12s,13s,14s,15s)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0¹,⁵]hexadec-6-en-4-yl benzoate

Description

CHEMBL445186 belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (1r,3s,4s,5s,6e,8r,10r,12s,13s,14s,15s)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0¹,⁵]hexadec-6-en-4-yl benzoate is found in Euphorbia helioscopia. Based on a literature review very few articles have been published on CHEMBL445186.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022217182D          

 43 46  0  0  1  0            999 V2000
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  8 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022217182D          

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   -1.6890    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791    1.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6340    2.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    3.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    4.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    4.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    4.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    1.3312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1902    1.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    3.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    2.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9126    3.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    3.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    3.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    4.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    0.9187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3251    0.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    1.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9126   -1.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  6  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 14 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0157830

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@]23O[C@@H]([C@H](C)[C@@H]2OC(C)=O)[C@@H](O)C(C)(C)[C@@H](C[C@@H](OC(C)=O)\C(C)=C\[C@H]3[C@H]1OC(=O)C1=CC=CC=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O10/c1-17-14-24-27(42-31(38)23-12-10-9-11-13-23)18(2)16-33(24)30(41-22(6)36)19(3)28(43-33)29(37)32(7,8)26(40-21(5)35)15-25(17)39-20(4)34/h9-14,18-19,24-30,37H,15-16H2,1-8H3/b17-14+/t18-,19-,24-,25+,26+,27-,28-,29+,30-,33+/m0/s1

> <INCHI_KEY>
MATMMZLIQOKUNK-QUOFPCSNSA-N

> <FORMULA>
C33H44O10

> <MOLECULAR_WEIGHT>
600.705

> <EXACT_MASS>
600.293447617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.299333802047116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4S,5S,6E,8R,10R,12S,13S,14S,15S)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0^{1,5}]hexadec-6-en-4-yl benzoate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.6126430819999995

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.67784425400411

> <JCHEM_PKA_STRONGEST_BASIC>
-3.377110923298603

> <JCHEM_POLAR_SURFACE_AREA>
134.66

> <JCHEM_REFRACTIVITY>
154.54280000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,5S,6E,8R,10R,12S,13S,14S,15S)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0^{1,5}]hexadec-6-en-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.877  -4.660   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.583  -3.826   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.787  -4.530   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.658  -2.288   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.636  -1.453   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.069  -2.018   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.385  -3.525   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.127  -0.953   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.222   0.469   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.757   0.945   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.708   0.469   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.613   1.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.153   1.715   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.708   2.961   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.183   4.425   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.690   4.746   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.720   3.601   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.166   6.210   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.672   6.530   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.148   7.995   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.117   9.139   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.611   8.819   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.135   7.355   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.757   2.485   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.222   2.961   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.127   4.382   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.386   5.732   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.667   4.382   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.437   5.716   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.667   7.050   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.127   7.050   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.437   8.383   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.437   3.048   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.667   1.715   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.207   1.715   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.977   3.048   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.207   4.382   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.517   3.048   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.437   0.381   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.617   1.371   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.617  -0.609   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.667  -0.953   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.437  -2.286   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   42                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11   24                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   14   10   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39    8   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₄O₁₀

Average Mass

600.7050 Da

Monoisotopic Mass

600.29345 Da

IUPAC Name

(1R,3S,4S,5S,6E,8R,10R,12S,13S,14S,15S)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0^{1,5}]hexadec-6-en-4-yl benzoate

Traditional Name

(1R,3S,4S,5S,6E,8R,10R,12S,13S,14S,15S)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0^{1,5}]hexadec-6-en-4-yl benzoate

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@]23O[C@@H]([C@H](C)[C@@H]2OC(C)=O)[C@@H](O)C(C)(C)[C@@H](C[C@@H](OC(C)=O)\C(C)=C\[C@H]3[C@H]1OC(=O)C1=CC=CC=C1)OC(C)=O

InChI Identifier

InChI=1S/C33H44O10/c1-17-14-24-27(42-31(38)23-12-10-9-11-13-23)18(2)16-33(24)30(41-22(6)36)19(3)28(43-33)29(37)32(7,8)26(40-21(5)35)15-25(17)39-20(4)34/h9-14,18-19,24-30,37H,15-16H2,1-8H3/b17-14+/t18-,19-,24-,25+,26+,27-,28-,29+,30-,33+/m0/s1

InChI Key

MATMMZLIQOKUNK-QUOFPCSNSA-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
Euphorbia helioscopia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.56	ALOGPS
logP	3.61	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.68	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	154.54 m³·mol⁻¹	ChemAxon
Polarizability	63.3 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

23340730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24879539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,4s,5s,6e,8r,10r,12s,13s,14s,15s)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0¹,⁵]hexadec-6-en-4-yl benzoate (NP0157830)

MOL for NP0157830 ((1r,3s,4s,5s,6e,8r,10r,12s,13s,14s,15s)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0¹,⁵]hexadec-6-en-4-yl benzoate)

3D MOL for NP0157830 ((1r,3s,4s,5s,6e,8r,10r,12s,13s,14s,15s)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0¹,⁵]hexadec-6-en-4-yl benzoate)

3D SDF for NP0157830 ((1r,3s,4s,5s,6e,8r,10r,12s,13s,14s,15s)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0¹,⁵]hexadec-6-en-4-yl benzoate)

3D-SDF for NP0157830 ((1r,3s,4s,5s,6e,8r,10r,12s,13s,14s,15s)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0¹,⁵]hexadec-6-en-4-yl benzoate)

PDB for NP0157830 ((1r,3s,4s,5s,6e,8r,10r,12s,13s,14s,15s)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0¹,⁵]hexadec-6-en-4-yl benzoate)

3D PDB for NP0157830 ((1r,3s,4s,5s,6e,8r,10r,12s,13s,14s,15s)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0¹,⁵]hexadec-6-en-4-yl benzoate)

SMILES for NP0157830 ((1r,3s,4s,5s,6e,8r,10r,12s,13s,14s,15s)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0¹,⁵]hexadec-6-en-4-yl benzoate)

INCHI for NP0157830 ((1r,3s,4s,5s,6e,8r,10r,12s,13s,14s,15s)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0¹,⁵]hexadec-6-en-4-yl benzoate)

Structure for NP0157830 ((1r,3s,4s,5s,6e,8r,10r,12s,13s,14s,15s)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0¹,⁵]hexadec-6-en-4-yl benzoate)

3D Structure for NP0157830 ((1r,3s,4s,5s,6e,8r,10r,12s,13s,14s,15s)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0¹,⁵]hexadec-6-en-4-yl benzoate)