NP-MRD: Showing NP-Card for (10'e,14'e,16'e)-21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7'-dioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 3-methylbut-2-enoate (NP0193140)

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Record Information

Version

2.0

Created at

2022-09-04 10:30:41 UTC

Updated at

2022-09-04 10:30:41 UTC

NP-MRD ID

NP0193140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10'e,14'e,16'e)-21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7'-dioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 3-methylbut-2-enoate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042212302D          

 45 49  0  0  0  0            999 V2000
    2.9502    7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2971    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042212302D          

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    2.9502    7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    7.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    5.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242    5.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518    5.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    2.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 28 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  0  0  0  0
 15 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(CC3CC(C\C=C(C)\CC(C)\C=C\C=C4/CCC5C(O)C(COC(=O)C=C(C)C)=CC(C(=O)O3)C45O)O2)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C37H52O8/c1-22(2)16-33(38)42-21-27-18-32-35(40)43-30-19-29(45-36(20-30)15-14-25(5)26(6)44-36)12-10-24(4)17-23(3)8-7-9-28-11-13-31(34(27)39)37(28,32)41/h7-10,16,18,23,25-26,29-32,34,39,41H,11-15,17,19-21H2,1-6H3/b8-7+,24-10+,28-9+

> <INCHI_KEY>
ONIQOYQCJZTLPA-BPURFJDSSA-N

> <FORMULA>
C37H52O8

> <MOLECULAR_WEIGHT>
624.815

> <EXACT_MASS>
624.366218634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.3242954485105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(10'E,14'E,16'E)-21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7'-dioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 3-methylbut-2-enoate

> <JCHEM_LOGP>
5.611798113333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.34843646085585

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.320768556575793

> <JCHEM_PKA_STRONGEST_BASIC>
-3.155441774422445

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002

> <JCHEM_REFRACTIVITY>
175.85420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(10'E,14'E,16'E)-21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7'-dioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       5.507  13.365   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.815  12.552   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.173  13.277   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.764  11.012   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.072  10.199   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.430  10.925   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.021   8.660   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.329   7.846   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.278   6.307   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.586   5.494   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.445   3.839   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.661   2.894   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.450   1.368   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      13.088   3.473   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.303   2.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.092   1.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.307   0.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.096  -1.469   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.670  -2.049   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.458  -3.574   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.674  -4.520   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.032  -4.154   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.816  -3.208   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.390  -3.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.027  -1.683   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.812  -0.737   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.023   0.788   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.808   1.734   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.272   1.623   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.692   3.050   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.869   4.042   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.920   5.582   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.612   6.395   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.019   3.259   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.182   4.791   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.734   0.637   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.945   2.162   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.156   3.687   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.583   4.267   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.799   3.322   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.225   3.902   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.587   1.796   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.803   0.851   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.161   1.216   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.730   3.108   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   45                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31    9   33                                                  
CONECT   33   32                                                            
CONECT   34   31   28   11   35                                             
CONECT   35   34                                                            
CONECT   36   17   37                                                       
CONECT   37   36   38   44   45                                             
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   37                                                       
CONECT   45   37   15                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₂O₈

Average Mass

624.8150 Da

Monoisotopic Mass

624.36622 Da

IUPAC Name

[(10'E,14'E,16'E)-21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7'-dioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 3-methylbut-2-enoate

Traditional Name

(10'E,14'E,16'E)-21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7'-dioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 3-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CC1CCC2(CC3CC(C\C=C(C)\CC(C)\C=C\C=C4/CCC5C(O)C(COC(=O)C=C(C)C)=CC(C(=O)O3)C45O)O2)OC1C

InChI Identifier

InChI=1S/C37H52O8/c1-22(2)16-33(38)42-21-27-18-32-35(40)43-30-19-29(45-36(20-30)15-14-25(5)26(6)44-36)12-10-24(4)17-23(3)8-7-9-28-11-13-31(34(27)39)37(28,32)41/h7-10,16,18,23,25-26,29-32,34,39,41H,11-15,17,19-21H2,1-6H3/b8-7+,24-10+,28-9+

InChI Key

ONIQOYQCJZTLPA-BPURFJDSSA-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
Streptomyces nanchangensis	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	5.61	ChemAxon
pKa (Strongest Acidic)	13.32	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	175.85 m³·mol⁻¹	ChemAxon
Polarizability	70.32 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	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (10'e,14'e,16'e)-21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7'-dioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 3-methylbut-2-enoate (NP0193140)

MOL for NP0193140 ((10'e,14'e,16'e)-21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7'-dioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 3-methylbut-2-enoate)

3D MOL for NP0193140 ((10'e,14'e,16'e)-21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7'-dioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 3-methylbut-2-enoate)

3D SDF for NP0193140 ((10'e,14'e,16'e)-21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7'-dioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 3-methylbut-2-enoate)

3D-SDF for NP0193140 ((10'e,14'e,16'e)-21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7'-dioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 3-methylbut-2-enoate)

PDB for NP0193140 ((10'e,14'e,16'e)-21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7'-dioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 3-methylbut-2-enoate)

3D PDB for NP0193140 ((10'e,14'e,16'e)-21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7'-dioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 3-methylbut-2-enoate)

SMILES for NP0193140 ((10'e,14'e,16'e)-21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7'-dioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 3-methylbut-2-enoate)

INCHI for NP0193140 ((10'e,14'e,16'e)-21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7'-dioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 3-methylbut-2-enoate)

Structure for NP0193140 ((10'e,14'e,16'e)-21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7'-dioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 3-methylbut-2-enoate)

3D Structure for NP0193140 ((10'e,14'e,16'e)-21',24'-dihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7'-dioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 3-methylbut-2-enoate)