NP-MRD: Showing NP-Card for (1s,2r,3s,4r,7s,8z,12s,13r,14s)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl propanoate (NP0224771)

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Record Information

Version

2.0

Created at

2022-09-06 03:17:22 UTC

Updated at

2022-09-06 03:17:22 UTC

NP-MRD ID

NP0224771

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3s,4r,7s,8z,12s,13r,14s)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl propanoate

Description

(1R,3aS,4Z,8S,8aR,9S,12aS,13R,13aS)-9,13-Diacetoxy-3a,6,7,8,8a,9,10,11,12,12a,13,13a-dodecahydro-13a-hydroxy-1,5,8a-trimethyl-12-methylene-8-(1-oxopropoxy)benzo[4,5]cyclodeca[1,2-b]furan-2(1H)-one belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1s,2r,3s,4r,7s,8z,12s,13r,14s)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl propanoate is found in Junceella fragilis. Based on a literature review very few articles have been published on (1R,3aS,4Z,8S,8aR,9S,12aS,13R,13aS)-9,13-Diacetoxy-3a,6,7,8,8a,9,10,11,12,12a,13,13a-dodecahydro-13a-hydroxy-1,5,8a-trimethyl-12-methylene-8-(1-oxopropoxy)benzo[4,5]cyclodeca[1,2-b]furan-2(1H)-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062205172D          

 36 38  0  0  1  0            999 V2000
    3.9259    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    2.4934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1401    2.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    2.8755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8713    3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    3.6997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9060    4.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    5.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    5.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    3.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    4.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    2.7551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0124    2.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0275    0.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    1.5111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2519    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    2.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0046    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    2.8153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7077    2.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    0.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    2.4332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36  2  1  1  0  0  0
 10 36  1  0  0  0  0
M  END


  Mrv1652309062205172D          

 36 38  0  0  1  0            999 V2000
    3.9259    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    2.4934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1401    2.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    2.8755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8713    3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    3.6997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9060    4.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    5.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    5.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    3.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    4.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    2.7551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0124    2.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0275    0.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    1.5111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2519    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    2.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0046    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    2.8153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7077    2.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    0.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    2.4332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36  2  1  1  0  0  0
 10 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224771

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)O[C@H]1CC\C(C)=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2C(=C)CC[C@H](OC(C)=O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O9/c1-8-22(30)35-20-11-9-14(2)13-21-27(32,16(4)25(31)36-21)24(34-18(6)29)23-15(3)10-12-19(26(20,23)7)33-17(5)28/h13,16,19-21,23-24,32H,3,8-12H2,1-2,4-7H3/b14-13-/t16-,19-,20-,21-,23+,24+,26+,27-/m0/s1

> <INCHI_KEY>
UTRRVFIPDVKXOZ-LJBIUDIWSA-N

> <FORMULA>
C27H38O9

> <MOLECULAR_WEIGHT>
506.592

> <EXACT_MASS>
506.251582804

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.504369128764985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4R,7S,8Z,12S,13R,14S)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-12-yl propanoate

> <JCHEM_LOGP>
2.6718438446666672

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.349995338426456

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9579120389722684

> <JCHEM_POLAR_SURFACE_AREA>
125.43

> <JCHEM_REFRACTIVITY>
127.7366

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4R,7S,8Z,12S,13R,14S)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-12-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       7.328   2.178   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.028   3.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.663   2.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.363   3.116   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.428   4.654   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.128   5.480   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.763   4.767   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.698   3.228   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.537   5.592   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.793   5.368   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.493   6.193   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.858   6.906   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.558   7.732   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.623   9.270   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.988   9.983   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.323  10.096   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.387  11.634   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.223   7.619   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.523   6.794   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.888   7.507   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.953   9.046   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.188   6.682   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.123   5.143   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.223   4.065   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.538   2.686   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.251   1.321   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.817   2.821   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.937   1.811   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.758   4.430   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.475   3.578   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.458   5.255   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.921   3.812   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.902   2.625   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.421   2.882   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.365   1.182   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.093   4.542   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   12   36                                             
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   12   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   23   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31    2   10                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₉

Average Mass

506.5920 Da

Monoisotopic Mass

506.25158 Da

IUPAC Name

(1S,2R,3S,4R,7S,8Z,12S,13R,14S)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-12-yl propanoate

Traditional Name

(1S,2R,3S,4R,7S,8Z,12S,13R,14S)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-12-yl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)O[C@H]1CC\C(C)=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2C(=C)CC[C@H](OC(C)=O)[C@]12C

InChI Identifier

InChI=1S/C27H38O9/c1-8-22(30)35-20-11-9-14(2)13-21-27(32,16(4)25(31)36-21)24(34-18(6)29)23-15(3)10-12-19(26(20,23)7)33-17(5)28/h13,16,19-21,23-24,32H,3,8-12H2,1-2,4-7H3/b14-13-/t16-,19-,20-,21-,23+,24+,26+,27-/m0/s1

InChI Key

UTRRVFIPDVKXOZ-LJBIUDIWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Junceella fragilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Briarane diterpenoid
Diterpenoid
Diterpene lactone
Tetracarboxylic acid or derivatives
Gamma butyrolactone
Tetrahydrofuran
Tertiary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	2.67	ChemAxon
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	127.74 m³·mol⁻¹	ChemAxon
Polarizability	52.5 Å³	ChemAxon
Number of Rings	3	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

8967009

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10791697

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3s,4r,7s,8z,12s,13r,14s)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl propanoate (NP0224771)

MOL for NP0224771 ((1s,2r,3s,4r,7s,8z,12s,13r,14s)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl propanoate)

3D MOL for NP0224771 ((1s,2r,3s,4r,7s,8z,12s,13r,14s)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl propanoate)

3D SDF for NP0224771 ((1s,2r,3s,4r,7s,8z,12s,13r,14s)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl propanoate)

3D-SDF for NP0224771 ((1s,2r,3s,4r,7s,8z,12s,13r,14s)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl propanoate)

PDB for NP0224771 ((1s,2r,3s,4r,7s,8z,12s,13r,14s)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl propanoate)

3D PDB for NP0224771 ((1s,2r,3s,4r,7s,8z,12s,13r,14s)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl propanoate)

SMILES for NP0224771 ((1s,2r,3s,4r,7s,8z,12s,13r,14s)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl propanoate)

INCHI for NP0224771 ((1s,2r,3s,4r,7s,8z,12s,13r,14s)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl propanoate)

Structure for NP0224771 ((1s,2r,3s,4r,7s,8z,12s,13r,14s)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl propanoate)

3D Structure for NP0224771 ((1s,2r,3s,4r,7s,8z,12s,13r,14s)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl propanoate)