NP-MRD: Showing NP-Card for (1'r,2s,2's,3'r,4'r,7'r,8's,10'r,13's,14'r,15'r)-13',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0³,⁷.0⁸,¹⁰]octadecan]-2'-yl acetate (NP0168805)

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Record Information

Version

2.0

Created at

2022-09-03 04:40:03 UTC

Updated at

2022-09-03 04:40:03 UTC

NP-MRD ID

NP0168805

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2s,2's,3'r,4'r,7'r,8's,10'r,13's,14'r,15'r)-13',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0³,⁷.0⁸,¹⁰]octadecan]-2'-yl acetate

Description

(1'R,2S,2'S,3'R,4'R,7'R,8'S,10'R,13'S,14'R,15'R)-2',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0³,⁷.0⁸,¹⁰]Octadecane]-13'-yl acetate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (1'r,2s,2's,3'r,4'r,7'r,8's,10'r,13's,14'r,15'r)-13',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0³,⁷.0⁸,¹⁰]octadecan]-2'-yl acetate is found in Junceella fragilis. Based on a literature review very few articles have been published on (1'R,2S,2'S,3'R,4'R,7'R,8'S,10'R,13'S,14'R,15'R)-2',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0³,⁷.0⁸,¹⁰]Octadecane]-13'-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032206402D          

 37 41  0  0  1  0            999 V2000
    3.7765    5.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    4.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    2.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6951    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178    1.9446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9357    2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6344    1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240    1.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6137    0.5304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7539   -0.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062   -1.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -0.0644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6198   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    0.6482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1162    0.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910    1.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9186    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3682    2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  8  9  1  6  0  0  0
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  8 11  1  0  0  0  0
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 12 18  1  0  0  0  0
 18 19  1  6  0  0  0
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  5 34  1  0  0  0  0
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 34 35  1  1  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 26 37  1  1  0  0  0
M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
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    0.1998   -3.3042    1.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032206402D          

 37 41  0  0  1  0            999 V2000
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    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0620    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    0.0674    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  1  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  6  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 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  6  0  0  0
 16 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
  5 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  1  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 26 37  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0168805

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC[C@H](OC(C)=O)[C@@]3(C)[C@@H](CC[C@@]4(CO4)[C@H]3[C@H](OC(C)=O)[C@]12O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O11/c1-12-22(30)36-21-20-23(5,37-20)9-7-16(33-13(2)27)24(6)17(34-14(3)28)8-10-25(11-32-25)18(24)19(26(12,21)31)35-15(4)29/h12,16-21,31H,7-11H2,1-6H3/t12-,16-,17+,18-,19-,20-,21+,23+,24-,25+,26+/m0/s1

> <INCHI_KEY>
BLEPLMPWNFVRAZ-PRKSRYAFSA-N

> <FORMULA>
C26H36O11

> <MOLECULAR_WEIGHT>
524.563

> <EXACT_MASS>
524.225761979

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.842285827528634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,2'S,3'R,4'R,7'R,8'S,10'R,13'S,14'R,15'R)-13',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0^{3,7}.0^{8,10}]octadecane]-2'-yl acetate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
0.3372691380000013

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.339389581122571

> <JCHEM_PKA_STRONGEST_BASIC>
-3.922103915615748

> <JCHEM_POLAR_SURFACE_AREA>
150.49

> <JCHEM_REFRACTIVITY>
121.63259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,2'S,3'R,4'R,7'R,8'S,10'R,13'S,14'R,15'R)-13',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0^{3,7}.0^{8,10}]octadecane]-2'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       7.049   9.570   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.621   8.140   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.145   7.920   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.240   5.500   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.764   5.280   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.860   3.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.080   5.154   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.384   3.410   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.432   2.200   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.479   0.990   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.741  -0.528   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.378  -1.246   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.158  -2.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.707  -0.120   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.757  -0.433   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.955   1.210   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.684   0.863   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.383   2.640   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.430   1.430   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.526  -0.220   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.049  -1.210   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.859   2.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.906   1.650   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.382   1.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.811   3.300   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.763   4.510   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.192   5.940   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.715   4.950   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.096   7.590   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.287   4.290   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.716   5.720   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.116   0.697   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.686   0.126   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   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    8   12                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   12   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   34                                                  
CONECT   26   25   27   36   37                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29    5   25   35                                             
CONECT   35   34                                                            
CONECT   36   26   37                                                       
CONECT   37   36   26                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
(1'r,2S,2's,3'r,4'r,7'r,8's,10'r,13's,14'r,15'r)-2',15'-Bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0,.0,]octadecane]-13'-yl acetic acid	Generator

Chemical Formula

C₂₆H₃₆O₁₁

Average Mass

524.5630 Da

Monoisotopic Mass

524.22576 Da

IUPAC Name

(1'R,2S,2'S,3'R,4'R,7'R,8'S,10'R,13'S,14'R,15'R)-13',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0^{3,7}.0^{8,10}]octadecane]-2'-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC[C@H](OC(C)=O)[C@@]3(C)[C@@H](CC[C@@]4(CO4)[C@H]3[C@H](OC(C)=O)[C@]12O)OC(C)=O

InChI Identifier

InChI=1S/C26H36O11/c1-12-22(30)36-21-20-23(5,37-20)9-7-16(33-13(2)27)24(6)17(34-14(3)28)8-10-25(11-32-25)18(24)19(26(12,21)31)35-15(4)29/h12,16-21,31H,7-11H2,1-6H3/t12-,16-,17+,18-,19-,20-,21+,23+,24-,25+,26+/m0/s1

InChI Key

BLEPLMPWNFVRAZ-PRKSRYAFSA-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
Junceella fragilis	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
Gamma butyrolactone
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
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	1.85	ALOGPS
logP	0.34	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.34	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	150.49 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	121.63 m³·mol⁻¹	ChemAxon
Polarizability	51.84 Å³	ChemAxon
Number of Rings	5	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

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

162928840

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2s,2's,3'r,4'r,7'r,8's,10'r,13's,14'r,15'r)-13',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0³,⁷.0⁸,¹⁰]octadecan]-2'-yl acetate (NP0168805)

MOL for NP0168805 ((1'r,2s,2's,3'r,4'r,7'r,8's,10'r,13's,14'r,15'r)-13',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0³,⁷.0⁸,¹⁰]octadecan]-2'-yl acetate)

3D MOL for NP0168805 ((1'r,2s,2's,3'r,4'r,7'r,8's,10'r,13's,14'r,15'r)-13',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0³,⁷.0⁸,¹⁰]octadecan]-2'-yl acetate)

3D SDF for NP0168805 ((1'r,2s,2's,3'r,4'r,7'r,8's,10'r,13's,14'r,15'r)-13',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0³,⁷.0⁸,¹⁰]octadecan]-2'-yl acetate)

3D-SDF for NP0168805 ((1'r,2s,2's,3'r,4'r,7'r,8's,10'r,13's,14'r,15'r)-13',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0³,⁷.0⁸,¹⁰]octadecan]-2'-yl acetate)

PDB for NP0168805 ((1'r,2s,2's,3'r,4'r,7'r,8's,10'r,13's,14'r,15'r)-13',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0³,⁷.0⁸,¹⁰]octadecan]-2'-yl acetate)

3D PDB for NP0168805 ((1'r,2s,2's,3'r,4'r,7'r,8's,10'r,13's,14'r,15'r)-13',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0³,⁷.0⁸,¹⁰]octadecan]-2'-yl acetate)

SMILES for NP0168805 ((1'r,2s,2's,3'r,4'r,7'r,8's,10'r,13's,14'r,15'r)-13',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0³,⁷.0⁸,¹⁰]octadecan]-2'-yl acetate)

INCHI for NP0168805 ((1'r,2s,2's,3'r,4'r,7'r,8's,10'r,13's,14'r,15'r)-13',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0³,⁷.0⁸,¹⁰]octadecan]-2'-yl acetate)

Structure for NP0168805 ((1'r,2s,2's,3'r,4'r,7'r,8's,10'r,13's,14'r,15'r)-13',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0³,⁷.0⁸,¹⁰]octadecan]-2'-yl acetate)

3D Structure for NP0168805 ((1'r,2s,2's,3'r,4'r,7'r,8's,10'r,13's,14'r,15'r)-13',15'-bis(acetyloxy)-3'-hydroxy-4',10',14'-trimethyl-5'-oxo-6',9'-dioxaspiro[oxirane-2,18'-tetracyclo[12.4.0.0³,⁷.0⁸,¹⁰]octadecan]-2'-yl acetate)