NP-MRD: Showing NP-Card for (1s,9r,11r,17s,25s,26r,28r,29r)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0¹,²⁵.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0¹⁸,²³]nonacosa-3,5,8(13),15,18,20,22-heptaene-7,14,24-trione (NP0288422)

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Record Information

Version

2.0

Created at

2022-09-09 18:07:05 UTC

Updated at

2022-09-09 18:07:05 UTC

NP-MRD ID

NP0288422

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,9r,11r,17s,25s,26r,28r,29r)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0¹,²⁵.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0¹⁸,²³]nonacosa-3,5,8(13),15,18,20,22-heptaene-7,14,24-trione

Description

(1S,9R,11R,17S,25S,26R,28R,29R)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0¹,²⁵.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0¹⁸,²³]Nonacosa-3(16),4,6(15),8(13),18(23),19,21-heptaene-7,14,24-trione belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. (1s,9r,11r,17s,25s,26r,28r,29r)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0¹,²⁵.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0¹⁸,²³]nonacosa-3,5,8(13),15,18,20,22-heptaene-7,14,24-trione is found in Uroleucon nigrotuberculatum. Based on a literature review very few articles have been published on (1S,9R,11R,17S,25S,26R,28R,29R)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0¹,²⁵.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0¹⁸,²³]Nonacosa-3(16),4,6(15),8(13),18(23),19,21-heptaene-7,14,24-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220072D          

 41 47  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309092220072D          

 41 47  0  0  1  0            999 V2000
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    3.3966   -1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156   -1.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -0.3711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5920   -0.1559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0074   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    0.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    1.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7530    2.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    1.0086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3459    1.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    0.2110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9316    1.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    1.1958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7781    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9986    0.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 27  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 29 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  1  0  0  0
 12 38  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
  2 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288422

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC2=C([C@@H](C)O1)C(=O)C1=C(O)C=C3O[C@]45[C@H](O)[C@@H](C)O[C@H](C)[C@@H]4C(=O)C4=C(O)C=C(O)C=C4[C@]5(O)C3=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H28O11/c1-9-5-14-19(10(2)39-9)26(35)21-17(33)8-18-24(22(21)25(14)34)29(38)15-6-13(31)7-16(32)20(15)27(36)23-11(3)40-12(4)28(37)30(23,29)41-18/h6-12,23,28,31-33,37-38H,5H2,1-4H3/t9-,10-,11-,12-,23-,28-,29+,30+/m1/s1

> <INCHI_KEY>
PALHHCRJJXZADT-LISLSUEVSA-N

> <FORMULA>
C30H28O11

> <MOLECULAR_WEIGHT>
564.543

> <EXACT_MASS>
564.163161722

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
56.11729058100053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9R,11R,17S,25S,26R,28R,29R)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0^{1,25}.0^{3,16}.0^{6,15}.0^{8,13}.0^{18,23}]nonacosa-3,5,8(13),15,18,20,22-heptaene-7,14,24-trione

> <JCHEM_LOGP>
2.285595647666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.154359446919713

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.484978552516287

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7146946864968724

> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999995

> <JCHEM_REFRACTIVITY>
142.1899

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9R,11R,17S,25S,26R,28R,29R)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0^{1,25}.0^{3,16}.0^{6,15}.0^{8,13}.0^{18,23}]nonacosa-3,5,8(13),15,18,20,22-heptaene-7,14,24-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      15.342  -1.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.376  -0.403   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.854  -0.641   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.888   0.558   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.443   1.995   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.476   3.193   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.031   4.630   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.954   2.956   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.988   4.155   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.543   5.591   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.466   3.917   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.911   2.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.878   1.282   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.399   1.519   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.366   0.320   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.811  -1.116   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.036  -0.008   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.557  -0.252   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.432  -1.496   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.918  -1.898   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.314  -3.387   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.800  -3.788   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.222  -4.473   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.736  -4.071   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.644  -5.158   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.340  -2.583   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.854  -2.181   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.762  -3.268   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.458  -0.693   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.972  -0.291   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.880  -1.378   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.576   1.197   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.668   2.284   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.272   3.772   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.937   1.883   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.246   2.969   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.550   0.394   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.472   1.932   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.964   2.232   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.519   3.669   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.931   1.033   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6   39                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14    4   16                                                  
CONECT   16   15                                                            
CONECT   17   13   18   19   37                                             
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   37                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   29   17   38                                             
CONECT   38   37   12                                                       
CONECT   39    5   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    2                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₈O₁₁

Average Mass

564.5430 Da

Monoisotopic Mass

564.16316 Da

IUPAC Name

(1S,9R,11R,17S,25S,26R,28R,29R)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0^{1,25}.0^{3,16}.0^{6,15}.0^{8,13}.0^{18,23}]nonacosa-3,5,8(13),15,18,20,22-heptaene-7,14,24-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC2=C([C@@H](C)O1)C(=O)C1=C(O)C=C3O[C@]45[C@H](O)[C@@H](C)O[C@H](C)[C@@H]4C(=O)C4=C(O)C=C(O)C=C4[C@]5(O)C3=C1C2=O

InChI Identifier

InChI=1S/C30H28O11/c1-9-5-14-19(10(2)39-9)26(35)21-17(33)8-18-24(22(21)25(14)34)29(38)15-6-13(31)7-16(32)20(15)27(36)23-11(3)40-12(4)28(37)30(23,29)41-18/h6-12,23,28,31-33,37-38H,5H2,1-4H3/t9-,10-,11-,12-,23-,28-,29+,30+/m1/s1

InChI Key

PALHHCRJJXZADT-LISLSUEVSA-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
Uroleucon nigrotuberculatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

Not Available

Direct Parent

Aryltetralin lignans

Alternative Parents

Substituents

1-aryltetralin lignan
Benzoisochromanequinone
Naphthopyranone
Naphthopyran
Naphthofuran
Naphthoquinone
Naphthalene
Tetralin
Coumaran
Quinone
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Oxane
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Ketone
Organoheterocyclic compound
Polyol
Dialkyl ether
Ether
Oxacycle
Alcohol
Organooxygen compound
Aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	2.29	ChemAxon
pKa (Strongest Acidic)	7.48	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	142.19 m³·mol⁻¹	ChemAxon
Polarizability	56.12 Å³	ChemAxon
Number of Rings	7	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

17245281

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16086635

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,9r,11r,17s,25s,26r,28r,29r)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0¹,²⁵.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0¹⁸,²³]nonacosa-3,5,8(13),15,18,20,22-heptaene-7,14,24-trione (NP0288422)

MOL for NP0288422 ((1s,9r,11r,17s,25s,26r,28r,29r)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0¹,²⁵.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0¹⁸,²³]nonacosa-3,5,8(13),15,18,20,22-heptaene-7,14,24-trione)

3D MOL for NP0288422 ((1s,9r,11r,17s,25s,26r,28r,29r)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0¹,²⁵.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0¹⁸,²³]nonacosa-3,5,8(13),15,18,20,22-heptaene-7,14,24-trione)

3D SDF for NP0288422 ((1s,9r,11r,17s,25s,26r,28r,29r)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0¹,²⁵.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0¹⁸,²³]nonacosa-3,5,8(13),15,18,20,22-heptaene-7,14,24-trione)

3D-SDF for NP0288422 ((1s,9r,11r,17s,25s,26r,28r,29r)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0¹,²⁵.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0¹⁸,²³]nonacosa-3,5,8(13),15,18,20,22-heptaene-7,14,24-trione)

PDB for NP0288422 ((1s,9r,11r,17s,25s,26r,28r,29r)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0¹,²⁵.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0¹⁸,²³]nonacosa-3,5,8(13),15,18,20,22-heptaene-7,14,24-trione)

3D PDB for NP0288422 ((1s,9r,11r,17s,25s,26r,28r,29r)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0¹,²⁵.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0¹⁸,²³]nonacosa-3,5,8(13),15,18,20,22-heptaene-7,14,24-trione)

SMILES for NP0288422 ((1s,9r,11r,17s,25s,26r,28r,29r)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0¹,²⁵.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0¹⁸,²³]nonacosa-3,5,8(13),15,18,20,22-heptaene-7,14,24-trione)

INCHI for NP0288422 ((1s,9r,11r,17s,25s,26r,28r,29r)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0¹,²⁵.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0¹⁸,²³]nonacosa-3,5,8(13),15,18,20,22-heptaene-7,14,24-trione)

Structure for NP0288422 ((1s,9r,11r,17s,25s,26r,28r,29r)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0¹,²⁵.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0¹⁸,²³]nonacosa-3,5,8(13),15,18,20,22-heptaene-7,14,24-trione)

3D Structure for NP0288422 ((1s,9r,11r,17s,25s,26r,28r,29r)-5,17,20,22,29-pentahydroxy-9,11,26,28-tetramethyl-2,10,27-trioxaheptacyclo[15.12.0.0¹,²⁵.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0¹⁸,²³]nonacosa-3,5,8(13),15,18,20,22-heptaene-7,14,24-trione)