NP-MRD: Showing NP-Card for 2,24-dimethyl (1s,2s,13s,14s)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁷,²²]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate (NP0189563)

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Record Information

Version

2.0

Created at

2022-09-04 06:03:49 UTC

Updated at

2022-09-04 06:03:49 UTC

NP-MRD ID

NP0189563

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,24-dimethyl (1s,2s,13s,14s)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁷,²²]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate

Description

Rubioncolin A belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 2,24-dimethyl (1s,2s,13s,14s)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁷,²²]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate is found in Rubia oncotricha. Based on a literature review very few articles have been published on Rubioncolin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208032D          

 44 49  0  0  1  0            999 V2000
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    8.6433   -3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 39 44  1  0  0  0  0
 44  6  1  6  0  0  0
 17 44  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042208032D          

 44 49  0  0  1  0            999 V2000
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    7.1126    0.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6536    0.5206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2708    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8618    2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1489    2.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    0.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8168   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6380   -0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    0.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9801   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013   -1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1433   -1.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6641   -2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8429   -2.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -1.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8373   -2.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3377   -0.9809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1202   -1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532   -2.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3209   -1.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9271   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165   -0.9018    0.0000 C   0  0  2  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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  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  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44  6  1  6  0  0  0
 17 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189563

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2[C@@H]3[C@](OC2=C2C=CC=CC2=C1O)([C@@H](C=C1C(=O)C2=CC=CC=C2C(=O)[C@]31C(=O)OC)C(C)(C)O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H32O10/c1-31(2,40)21-15-20-24(35)17-12-8-10-14-19(17)28(37)33(20,30(39)43-6)27-23-22(29(38)42-5)25(36)16-11-7-9-13-18(16)26(23)44-34(21,27)32(3,4)41/h7-15,21,27,36,40-41H,1-6H3/t21-,27-,33+,34+/m0/s1

> <INCHI_KEY>
KCCRDNDDMZTPSH-JTAAYXRRSA-N

> <FORMULA>
C34H32O10

> <MOLECULAR_WEIGHT>
600.62

> <EXACT_MASS>
600.19954723

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
61.00582805431123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,24-dimethyl (1S,2S,13S,14S)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{16,25}.0^{17,22}]pentacosa-4,6,8,11,16,18,20,22,24-nonaene-2,24-dicarboxylate

> <JCHEM_LOGP>
3.8022954546666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.984492910109918

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.68374333466105

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8381021198983225

> <JCHEM_POLAR_SURFACE_AREA>
156.66

> <JCHEM_REFRACTIVITY>
159.01700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,24-dimethyl (1S,2S,13S,14S)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{16,25}.0^{17,22}]pentacosa-4,6,8,11,16,18,20,22,24-nonaene-2,24-dicarboxylate

> <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      16.985  -8.682   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.134  -7.294   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.191  -5.573   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      17.964  -4.864   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.775  -4.264   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.558  -2.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.422  -1.965   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.095  -2.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.754  -1.988   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.427  -2.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.441  -4.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.781  -5.068   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.108  -4.287   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.448  -5.045   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.924  -6.582   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.729  -0.456   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.259  -0.282   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.847   1.611   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.372   3.359   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.570   2.235   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.277   1.012   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.153   0.972   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.439   2.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.542   4.075   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.577   2.561   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.211   4.520   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.686   0.824   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.325  -0.577   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.858  -0.725   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      21.017   0.393   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      20.496  -2.127   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.029  -2.274   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.667  -3.676   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.773  -4.929   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.240  -4.782   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.602  -3.380   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.069  -3.233   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.496  -4.345   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.430  -1.831   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.024  -3.490   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.273  -5.387   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      15.532  -2.959   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.797  -1.421   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.897  -1.683   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14                                                  
CONECT    6    5    7   44                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    5   15                                                  
CONECT   15   14                                                            
CONECT   16    7   17                                                       
CONECT   17   16   18   22   44                                             
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   17   23   27                                                  
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   39                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   28   40   44                                             
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   39    6   17                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₂O₁₀

Average Mass

600.6200 Da

Monoisotopic Mass

600.19955 Da

IUPAC Name

2,24-dimethyl (1S,2S,13S,14S)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{16,25}.0^{17,22}]pentacosa-4,6,8,11,16,18,20,22,24-nonaene-2,24-dicarboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2[C@@H]3[C@](OC2=C2C=CC=CC2=C1O)([C@@H](C=C1C(=O)C2=CC=CC=C2C(=O)[C@]31C(=O)OC)C(C)(C)O)C(C)(C)O

InChI Identifier

InChI=1S/C34H32O10/c1-31(2,40)21-15-20-24(35)17-12-8-10-14-19(17)28(37)33(20,30(39)43-6)27-23-22(29(38)42-5)25(36)16-11-7-9-13-18(16)26(23)44-34(21,27)32(3,4)41/h7-15,21,27,36,40-41H,1-6H3/t21-,27-,33+,34+/m0/s1

InChI Key

KCCRDNDDMZTPSH-JTAAYXRRSA-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
Rubia oncotricha	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
2-naphthalenecarboxylic acid or derivatives
Naphthofuran
2-naphthalenecarboxylic acid
1-naphthol
Naphthalene
Tetralin
Salicylic acid or derivatives
Coumaran
Aryl alkyl ketone
Aryl ketone
Quinone
Alkyl aryl ether
Phenol
Vinylogous acid
Methyl ester
Tertiary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	3.8	ChemAxon
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	159.02 m³·mol⁻¹	ChemAxon
Polarizability	61.01 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

10283357

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14777444

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,24-dimethyl (1s,2s,13s,14s)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁷,²²]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate (NP0189563)

MOL for NP0189563 (2,24-dimethyl (1s,2s,13s,14s)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁷,²²]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate)

3D MOL for NP0189563 (2,24-dimethyl (1s,2s,13s,14s)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁷,²²]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate)

3D SDF for NP0189563 (2,24-dimethyl (1s,2s,13s,14s)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁷,²²]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate)

3D-SDF for NP0189563 (2,24-dimethyl (1s,2s,13s,14s)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁷,²²]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate)

PDB for NP0189563 (2,24-dimethyl (1s,2s,13s,14s)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁷,²²]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate)

3D PDB for NP0189563 (2,24-dimethyl (1s,2s,13s,14s)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁷,²²]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate)

SMILES for NP0189563 (2,24-dimethyl (1s,2s,13s,14s)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁷,²²]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate)

INCHI for NP0189563 (2,24-dimethyl (1s,2s,13s,14s)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁷,²²]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate)

Structure for NP0189563 (2,24-dimethyl (1s,2s,13s,14s)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁷,²²]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate)

3D Structure for NP0189563 (2,24-dimethyl (1s,2s,13s,14s)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁷,²²]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate)