NP-MRD: Showing NP-Card for (3s,8s,14s,19s)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol (NP0300088)

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Record Information

Version

2.0

Created at

2022-09-10 12:17:41 UTC

Updated at

2022-09-10 12:17:41 UTC

NP-MRD ID

NP0300088

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,8s,14s,19s)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol

Description

Cylindrocyclophane F belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. (3s,8s,14s,19s)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol was first documented in 2012 (PMID: 23106426). Based on a literature review very few articles have been published on Cylindrocyclophane F (PMID: 30204273).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102214172D          

 40 42  0  0  1  0            999 V2000
   -0.2713   -0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1382    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7247    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309102214172D          

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    3.8764    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8338    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -0.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460   -1.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964   -2.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873   -2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454   -3.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9004   -1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -3.6083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2555   -4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0044   -3.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6786   -4.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4275   -3.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -4.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -4.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -4.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -4.2983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3224   -4.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -3.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -2.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -1.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -1.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -2.5058    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
  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  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  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  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300088

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@H]1CCCC[C@H](C)CC2=CC(O)=C([C@@H](CCCC)CCCC[C@H](C)CC3=CC(O)=C1C(O)=C3)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O4/c1-5-7-15-29-17-11-9-13-25(3)20-28-23-33(39)36(34(40)24-28)30(16-8-6-2)18-12-10-14-26(4)19-27-21-31(37)35(29)32(38)22-27/h21-26,29-30,37-40H,5-20H2,1-4H3/t25-,26-,29-,30-/m0/s1

> <INCHI_KEY>
AAGAYZNADYXWIQ-ATACATFBSA-N

> <FORMULA>
C36H56O4

> <MOLECULAR_WEIGHT>
552.84

> <EXACT_MASS>
552.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
67.42426895290825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,8S,14S,19S)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol

> <JCHEM_LOGP>
12.119639122666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.115604511456551

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.551411177517794

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4162972863545855

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
168.41040000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,8S,14S,19S)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol

> <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      -0.506  -0.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.892   0.406   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.150  -0.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.548   0.164   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.806  -0.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.858   0.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.236   1.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.819   1.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.411   1.306   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.849   0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.756   1.808   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.990  -0.573   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.526  -2.123   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.108  -2.782   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.887  -4.312   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.447  -4.856   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.081  -5.327   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.536  -4.692   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.765  -5.621   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.747  -3.142   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.285  -6.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.544  -7.623   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.942  -6.977   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.200  -7.865   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.598  -7.219   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.234  -7.948   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.856  -8.754   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.272  -9.024   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.681  -8.766   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.243  -8.023   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.335  -9.268   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.102  -6.886   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.566  -5.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.344  -4.317   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.555  -2.767   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.327  -1.839   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.011  -2.132   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.204  -3.147   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.645  -2.603   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.983  -4.678   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   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21   17   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    5   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆O₄

Average Mass

552.8400 Da

Monoisotopic Mass

552.41786 Da

IUPAC Name

(3S,8S,14S,19S)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol

Traditional Name

(3S,8S,14S,19S)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol

CAS Registry Number

Not Available

SMILES

CCCC[C@H]1CCCC[C@H](C)CC2=CC(O)=C([C@@H](CCCC)CCCC[C@H](C)CC3=CC(O)=C1C(O)=C3)C(O)=C2

InChI Identifier

InChI=1S/C36H56O4/c1-5-7-15-29-17-11-9-13-25(3)20-28-23-33(39)36(34(40)24-28)30(16-8-6-2)18-12-10-14-26(4)19-27-21-31(37)35(29)32(38)22-27/h21-26,29-30,37-40H,5-20H2,1-4H3/t25-,26-,29-,30-/m0/s1

InChI Key

AAGAYZNADYXWIQ-ATACATFBSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	12.12	ChemAxon
pKa (Strongest Acidic)	9.55	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	168.41 m³·mol⁻¹	ChemAxon
Polarizability	67.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

9932052

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11757351

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Berthold D, Breit B: Total Synthesis of (-)-Cylindrocyclophane F: A Yardstick for Probing New Catalytic C-C Bond-Forming Methodologies. Chemistry. 2018 Nov 13;24(63):16770-16773. doi: 10.1002/chem.201804585. Epub 2018 Oct 22. [PubMed:30204273 ]
Nakamura H, Hamer HA, Sirasani G, Balskus EP: Cylindrocyclophane biosynthesis involves functionalization of an unactivated carbon center. J Am Chem Soc. 2012 Nov 14;134(45):18518-21. doi: 10.1021/ja308318p. Epub 2012 Nov 2. [PubMed:23106426 ]
LOTUS database [Link]

Showing NP-Card for (3s,8s,14s,19s)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol (NP0300088)

MOL for NP0300088 ((3s,8s,14s,19s)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol)

3D MOL for NP0300088 ((3s,8s,14s,19s)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol)

3D SDF for NP0300088 ((3s,8s,14s,19s)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol)

3D-SDF for NP0300088 ((3s,8s,14s,19s)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol)

PDB for NP0300088 ((3s,8s,14s,19s)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol)

3D PDB for NP0300088 ((3s,8s,14s,19s)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol)

SMILES for NP0300088 ((3s,8s,14s,19s)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol)

INCHI for NP0300088 ((3s,8s,14s,19s)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol)

Structure for NP0300088 ((3s,8s,14s,19s)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol)

3D Structure for NP0300088 ((3s,8s,14s,19s)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol)