NP-MRD: Showing NP-Card for 13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol (NP0158331)

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Record Information

Version

2.0

Created at

2022-09-02 15:53:55 UTC

Updated at

2022-09-02 15:53:55 UTC

NP-MRD ID

NP0158331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol

Description

13,19,27-Tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]Dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. 13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol is found in Parameria laevigata. 13,19,27-Tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]Dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171510352D          

 63 73  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  2  0  0  0  0
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 56 63  1  0  0  0  0
M  END

     RDKit          3D

 97107  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004171510352D          

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M  END
> <DATABASE_ID>
NP0158331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CC2=C(O)C=C3OC4(OC5=CC6=C(C7C(O)C(OC8=CC(O)=CC(O)=C78)(O6)C6=CC=C(O)C(O)=C6)C(O)=C5C(C4O)C3=C2OC1C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H34O18/c46-18-10-27(54)33-29(11-18)60-44(16-2-5-21(48)25(52)8-16)42(57)37(33)34-31(62-44)14-32-35(39(34)56)38-36-30(61-45(63-32,43(38)58)17-3-6-22(49)26(53)9-17)13-23(50)19-12-28(55)40(59-41(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,28,37-38,40,42-43,46-58H,12H2

> <INCHI_KEY>
UJMXHHHSTNFYNF-UHFFFAOYSA-N

> <FORMULA>
C45H34O18

> <MOLECULAR_WEIGHT>
862.749

> <EXACT_MASS>
862.174514255

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
85.2448915590669

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4(15),6,8,10,16,21,23,29-nonaene-3,7,9,23,26,31,32-heptol

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
5.385957178

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.991621804822802

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.573708644561469

> <JCHEM_PKA_STRONGEST_BASIC>
-5.063974897598407

> <JCHEM_POLAR_SURFACE_AREA>
309.14

> <JCHEM_REFRACTIVITY>
214.39289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4(15),6,8,10,16,21,23,29-nonaene-3,7,9,23,26,31,32-heptol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0      -1.440   6.322   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.042   4.834   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.131   3.745   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.732   2.258   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.821   1.169   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.309   1.567   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.423  -0.319   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.935  -0.718   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.935  -2.258   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.154  -3.346   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.694  -3.346   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.783  -2.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.116  -3.028   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.450  -2.258   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.539  -3.346   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.079  -3.346   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.168  -2.258   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.168  -0.718   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.656  -0.319   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.054   1.169   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.542   1.567   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.965   2.258   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.478   1.859   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.389   2.948   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.079   0.371   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.539   0.371   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.844  -1.680   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.347  -1.321   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.450  -0.718   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.116   0.052   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.116   1.592   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.783  -0.718   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.694   0.371   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.459  -1.295   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.346   0.018   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.154   0.371   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.245   1.859   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.844   2.948   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.446   4.435   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.535   5.524   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.136   7.012   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.225   8.101   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.712   7.702   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.801   8.791   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.111   6.215   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.599   5.816   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.022   5.126   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.668  -4.769   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.195  -4.970   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.785  -6.393   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.847  -7.615   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.436  -9.038   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.320  -7.414   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.383  -8.636   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.731  -5.991   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.435  -4.769   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.502  -5.991   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.087  -7.414   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.614  -7.615   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -2.203  -9.038   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.552  -6.393   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.078  -6.594   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -1.962  -4.970   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   37                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   34   56                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   27   48                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
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   18   26                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   16   28                                                  
CONECT   28   27                                                            
CONECT   29   26   14   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   12   33                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   10   35                                                  
CONECT   35   34                                                            
CONECT   36   33    8   37                                                  
CONECT   37   36    4   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38    2   40                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   40                                                       
CONECT   48   16   49   55                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   48                                                       
CONECT   56   10   57   63                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   56                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₃₄O₁₈

Average Mass

862.7490 Da

Monoisotopic Mass

862.17451 Da

IUPAC Name

13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2,4(15),6,8,10,16,21,23,29-nonaene-3,7,9,23,26,31,32-heptol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1CC2=C(O)C=C3OC4(OC5=CC6=C(C7C(O)C(OC8=CC(O)=CC(O)=C78)(O6)C6=CC=C(O)C(O)=C6)C(O)=C5C(C4O)C3=C2OC1C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C45H34O18/c46-18-10-27(54)33-29(11-18)60-44(16-2-5-21(48)25(52)8-16)42(57)37(33)34-31(62-44)14-32-35(39(34)56)38-36-30(61-45(63-32,43(38)58)17-3-6-22(49)26(53)9-17)13-23(50)19-12-28(55)40(59-41(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,28,37-38,40,42-43,46-58H,12H2

InChI Key

UJMXHHHSTNFYNF-UHFFFAOYSA-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
Parameria laevigata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

A-type proanthocyanidin
Bi- and polyflavonoid skeleton
Proanthocyanidin
Catechin
Pyranoflavonoid
Flavan-3-ol
Hydroxyflavonoid
3'-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
Flavan
Pyranochromene
Chromane
1-benzopyran
Benzopyran
Catechol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Ketal
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.67	ALOGPS
logP	5.39	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.57	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	309.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	214.39 m³·mol⁻¹	ChemAxon
Polarizability	85.24 Å³	ChemAxon
Number of Rings	11	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

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

75302643

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol (NP0158331)

MOL for NP0158331 (13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol)

3D MOL for NP0158331 (13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol)

3D SDF for NP0158331 (13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol)

3D-SDF for NP0158331 (13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol)

PDB for NP0158331 (13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol)

3D PDB for NP0158331 (13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol)

SMILES for NP0158331 (13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol)

INCHI for NP0158331 (13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol)

Structure for NP0158331 (13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol)

3D Structure for NP0158331 (13,19,27-tris(3,4-dihydroxyphenyl)-12,14,18,20,28-pentaoxaoctacyclo[17.11.1.1⁵,¹³.0²,¹⁷.0⁴,¹⁵.0⁶,¹¹.0²¹,³⁰.0²⁴,²⁹]dotriaconta-2(17),3,6,8,10,15,21(30),22,24(29)-nonaene-3,7,9,23,26,31,32-heptol)