NP-MRD: Showing NP-Card for (12'z,18'z,20'z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione (NP0329496)

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Record Information

Version

2.0

Created at

2022-09-12 13:56:21 UTC

Updated at

2022-09-12 13:56:22 UTC

NP-MRD ID

NP0329496

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(12'z,18'z,20'z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione

Description

(12'Z,18'Z,20'Z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]Heptacosane]-4',12',18',20'-tetraene-11',22'-dione belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. (12'z,18'z,20'z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione is found in Albifimbria verrucaria, Cercophora areolata, Baccharis coridifolia, Paramyrothecium roridum and Trichoderma cornu-damae. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain (12'Z,18'Z,20'Z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]Heptacosane]-4',12',18',20'-tetraene-11',22'-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1572004161622422D          

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M  END

     RDKit          3D

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M  END


  Mrv1572004161622422D          

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   -0.0841    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    2.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638   -1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091    1.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -2.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    2.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    1.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    1.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -1.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.1906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279   -2.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709   -0.1686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -2.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    3.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 18  1  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  2  0  0  0  0
 19  2  1  0  0  0  0
 19 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20  3  1  0  0  0  0
 21  7  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 23 13  1  0  0  0  0
 24 15  1  0  0  0  0
 25  8  1  0  0  0  0
 26 14  1  0  0  0  0
 27  4  1  0  0  0  0
 27 22  1  0  0  0  0
 28 11  1  0  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 20  1  0  0  0  0
 31 25  2  0  0  0  0
 32 26  2  0  0  0  0
 33 12  1  0  0  0  0
 33 21  1  0  0  0  0
 34 16  1  0  0  0  0
 34 26  1  0  0  0  0
 35 17  1  0  0  0  0
 35 29  1  0  0  0  0
 36 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 22  1  0  0  0  0
 37 25  1  0  0  0  0
 38  5  1  0  0  0  0
 39  6  1  0  0  0  0
 40  7  1  0  0  0  0
 41  8  1  0  0  0  0
 42 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329496

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C1=C(/[H])\C(\[H])=C([H])/C(=O)OC2CC3OC4C=C(C)CCC4(COC(=O)\C([H])=C(C)/CCOC1C(C)O)C2(C)C31CO1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5-,8-6-,19-14-

> <INCHI_KEY>
KEEQQEKLEZRLDS-KFCRGRMJSA-N

> <FORMULA>
C29H38O8

> <MOLECULAR_WEIGHT>
514.615

> <EXACT_MASS>
514.256668184

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.88419609279658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12'Z,18'E,20'Z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.2654564479999983

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.59855647574096

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.4514317955785

> <JCHEM_PKA_STRONGEST_BASIC>
-3.038607496097322

> <JCHEM_POLAR_SURFACE_AREA>
103.82000000000001

> <JCHEM_REFRACTIVITY>
138.42119999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12'Z,18'E,20'Z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-16         0                                  
HETATM    1  C   UNK     0      13.003   2.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.998   7.022   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.631   0.528   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.419   0.046   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.412  -1.484   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.352  -2.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.113  -0.028   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.536  -3.706   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.342   2.424   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.590   5.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.039   1.621   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.270   4.253   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.639   0.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.680   5.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.402  -3.697   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.594   1.214   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.432  -1.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.658   1.636   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.114   5.486   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.682   1.740   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.157   1.524   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.492  -2.327   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.288  -0.730   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.979  -3.282   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.078  -3.863   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.853   4.286   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.521  -1.030   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.806   0.038   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.332  -2.135   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.257   3.169   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.732  -5.257   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.246   4.942   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.318   3.009   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.916   2.687   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.816  -2.549   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.326  -2.368   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.947  -2.572   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0      -0.939  -2.222   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.239  -3.774   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.626  -0.315   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.935  -5.124   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.298   6.748   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   27                                                            
CONECT    5    6    7   38                                                  
CONECT    6    5    8   39                                                  
CONECT    7    5   21   40                                                  
CONECT    8    6   25   41                                                  
CONECT    9   11   18                                                       
CONECT   10   12   19                                                       
CONECT   11    9   28                                                       
CONECT   12   10   33                                                       
CONECT   13   18   23                                                       
CONECT   14   19   26   42                                                  
CONECT   15   22   24                                                       
CONECT   16   28   34                                                       
CONECT   17   29   35                                                       
CONECT   18    1    9   13                                                  
CONECT   19    2   10   14                                                  
CONECT   20    3   21   30                                                  
CONECT   21    7   20   33                                                  
CONECT   22   15   27   37                                                  
CONECT   23   13   28   36                                                  
CONECT   24   15   29   36                                                  
CONECT   25    8   31   37                                                  
CONECT   26   14   32   34                                                  
CONECT   27    4   22   28   29                                             
CONECT   28   11   16   23   27                                             
CONECT   29   17   24   27   35                                             
CONECT   30   20                                                            
CONECT   31   25                                                            
CONECT   32   26                                                            
CONECT   33   12   21                                                       
CONECT   34   16   26                                                       
CONECT   35   17   29                                                       
CONECT   36   23   24                                                       
CONECT   37   22   25                                                       
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42   14                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₈

Average Mass

514.6150 Da

Monoisotopic Mass

514.25667 Da

IUPAC Name

(12'Z,18'E,20'Z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione

Traditional Name

(12'Z,18'E,20'Z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione

CAS Registry Number

Not Available

SMILES

[H]\C1=C(/[H])\C(\[H])=C([H])/C(=O)OC2CC3OC4C=C(C)CCC4(COC(=O)\C([H])=C(C)/CCOC1C(C)O)C2(C)C31CO1

InChI Identifier

InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5-,8-6-,19-14-

InChI Key

KEEQQEKLEZRLDS-KFCRGRMJSA-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
Albifimbria verrucaria	LOTUS Database	35616633
Areotheca areolata	LOTUS Database	35616633
Baccharis coridifolia	LOTUS Database	35616633
Myrothecium roridum	LOTUS Database	35616633
Trichoderma cornu-damae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Trichothecenes

Alternative Parents

Substituents

Trichothecene skeleton
Oxepane
Oxane
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
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	3.53	ALOGPS
logP	3.27	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	14.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	103.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	138.42 m³·mol⁻¹	ChemAxon
Polarizability	53.88 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	No	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

5960282

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (12'z,18'z,20'z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione (NP0329496)

MOL for NP0329496 ((12'z,18'z,20'z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

3D MOL for NP0329496 ((12'z,18'z,20'z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

3D SDF for NP0329496 ((12'z,18'z,20'z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

3D-SDF for NP0329496 ((12'z,18'z,20'z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

PDB for NP0329496 ((12'z,18'z,20'z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

3D PDB for NP0329496 ((12'z,18'z,20'z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

SMILES for NP0329496 ((12'z,18'z,20'z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

INCHI for NP0329496 ((12'z,18'z,20'z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

Structure for NP0329496 ((12'z,18'z,20'z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)

3D Structure for NP0329496 ((12'z,18'z,20'z)-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione)