NP-MRD: Showing NP-Card for (1s,2s,6r,10s,11r,13s,14r,15r)-14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl dodecanoate (NP0305489)

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Record Information

Version

2.0

Created at

2022-09-10 21:22:29 UTC

Updated at

2022-09-10 21:22:29 UTC

NP-MRD ID

NP0305489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,6r,10s,11r,13s,14r,15r)-14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl dodecanoate

Description

SCHEMBL1893793 belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. (1s,2s,6r,10s,11r,13s,14r,15r)-14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl dodecanoate is found in Croton tiglium. Based on a literature review very few articles have been published on SCHEMBL1893793.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102223222D          

 42 45  0  0  1  0            999 V2000
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M  END

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M  END


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   -2.8078   -8.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -7.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -7.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -7.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -7.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -8.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -8.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   -8.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -8.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -9.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -7.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -8.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4704   -8.9858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6602   -9.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -9.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303  -10.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801  -10.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105   -9.6094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7404  -10.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -9.4535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4931  -10.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906   -8.6740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8685   -8.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684   -8.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -8.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962   -8.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6633   -9.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818  -10.2405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8727  -10.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498  -11.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020  -11.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5336  -11.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437  -12.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229  -10.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617  -10.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5506   -8.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0105   -7.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474   -6.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181   -6.8525    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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  6  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  6  0  0  0
 23 21  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 37  1  1  0  0  0
 23 38  1  0  0  0  0
 38 31  1  0  0  0  0
 25 39  1  0  0  0  0
 39 15  1  0  0  0  0
 39 40  1  1  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=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@H](C)[C@H]1OC(C)=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O8/c1-7-8-9-10-11-12-13-14-15-16-27(37)42-34-28(31(34,5)6)25-18-24(20-35)19-32(39)26(17-21(2)29(32)38)33(25,40)22(3)30(34)41-23(4)36/h17-18,22,25-26,28,30,35,39-40H,7-16,19-20H2,1-6H3/t22-,25+,26-,28-,30-,32-,33-,34-/m1/s1

> <INCHI_KEY>
PSBLORXWXFKGFT-WVMKKHFXSA-N

> <FORMULA>
C34H52O8

> <MOLECULAR_WEIGHT>
588.782

> <EXACT_MASS>
588.366218634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.03247366627933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6R,10S,11R,13S,14R,15R)-14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl dodecanoate

> <JCHEM_LOGP>
4.803021908333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.933225965539176

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.570370259329131

> <JCHEM_PKA_STRONGEST_BASIC>
-2.731613546489573

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
160.11630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6R,10S,11R,13S,14R,15R)-14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.316 -15.318   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.861 -15.822   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.696 -14.814   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.241 -15.318   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.077 -14.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.622 -14.814   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.458 -13.806   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.003 -14.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.288 -15.822   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.744 -16.326   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.908 -15.318   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.363 -15.822   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.172 -17.351   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.527 -14.814   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.982 -15.318   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.478 -16.773   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.966 -17.064   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.462 -18.520   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.470 -19.684   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.949 -18.811   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.486 -17.938   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.982 -19.393   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.998 -17.647   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.387 -19.060   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.503 -16.191   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.955 -15.678   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.261 -16.493   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.562 -15.670   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.926 -16.385   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.438 -18.023   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.353 -19.116   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.829 -19.554   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.666 -20.623   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.070 -21.256   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.329 -21.387   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.162 -22.918   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.189 -20.352   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.822 -18.948   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.494 -15.027   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.486 -13.863   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.115 -12.457   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.380 -12.791   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                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   39   40                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   38                                             
CONECT   24   23                                                            
CONECT   25   23   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   33   38                                             
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   23   31                                                  
CONECT   39   25   15   40                                                  
CONECT   40   39   15   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₂O₈

Average Mass

588.7820 Da

Monoisotopic Mass

588.36622 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=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@H](C)[C@H]1OC(C)=O)C2(C)C

InChI Identifier

InChI=1S/C34H52O8/c1-7-8-9-10-11-12-13-14-15-16-27(37)42-34-28(31(34,5)6)25-18-24(20-35)19-32(39)26(17-21(2)29(32)38)33(25,40)22(3)30(34)41-23(4)36/h17-18,22,25-26,28,30,35,39-40H,7-16,19-20H2,1-6H3/t22-,25+,26-,28-,30-,32-,33-,34-/m1/s1

InChI Key

PSBLORXWXFKGFT-WVMKKHFXSA-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
Croton tiglium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Phorbol esters

Alternative Parents

Substituents

Phorbol ester
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
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	4.8	ChemAxon
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Rotatable Bond Count	15	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

437867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

500522

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,6r,10s,11r,13s,14r,15r)-14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl dodecanoate (NP0305489)

MOL for NP0305489 ((1s,2s,6r,10s,11r,13s,14r,15r)-14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl dodecanoate)

3D MOL for NP0305489 ((1s,2s,6r,10s,11r,13s,14r,15r)-14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl dodecanoate)

3D SDF for NP0305489 ((1s,2s,6r,10s,11r,13s,14r,15r)-14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl dodecanoate)

3D-SDF for NP0305489 ((1s,2s,6r,10s,11r,13s,14r,15r)-14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl dodecanoate)

PDB for NP0305489 ((1s,2s,6r,10s,11r,13s,14r,15r)-14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl dodecanoate)

3D PDB for NP0305489 ((1s,2s,6r,10s,11r,13s,14r,15r)-14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl dodecanoate)

SMILES for NP0305489 ((1s,2s,6r,10s,11r,13s,14r,15r)-14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl dodecanoate)

INCHI for NP0305489 ((1s,2s,6r,10s,11r,13s,14r,15r)-14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl dodecanoate)

Structure for NP0305489 ((1s,2s,6r,10s,11r,13s,14r,15r)-14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl dodecanoate)

3D Structure for NP0305489 ((1s,2s,6r,10s,11r,13s,14r,15r)-14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl dodecanoate)