NP-MRD: Showing NP-Card for {13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}(oxo)acetic acid (NP0143819)

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Record Information

Version

2.0

Created at

2022-09-01 22:39:50 UTC

Updated at

2022-09-01 22:39:50 UTC

NP-MRD ID

NP0143819

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}(oxo)acetic acid

Description

2-{13,28-Dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]Octacosa-4,8,10,15,25(28)-pentaen-20-yl}-2-oxoacetic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 2-{13,28-Dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]Octacosa-4,8,10,15,25(28)-pentaen-20-yl}-2-oxoacetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171509342D          

 40 43  0  0  0  0            999 V2000
    8.2061   -3.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3976   -5.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695   -4.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6526   -3.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583   -5.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465   -5.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3700   -3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192   -2.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665   -1.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  2 35  1  0  0  0  0
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 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004171509342D          

 40 43  0  0  0  0            999 V2000
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    6.0269   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0097   -3.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154   -3.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1543   -2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3554   -1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1785   -1.3310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861   -2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8530   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2862   -2.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8604   -1.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5120   -3.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -3.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9378   -3.6835    0.0000 O   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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 31 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143819

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC23OC(=O)C(=C2O)C(=O)C2CSC(C2C(C)CC=CCC(O)CC=CC=CCC3C=C1C)C(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O8S/c1-17-10-8-9-13-21(32)12-7-5-4-6-11-20-14-18(2)19(3)15-31(20)28(35)24(30(38)39-31)25(33)22-16-40-27(23(17)22)26(34)29(36)37/h4-9,14,17,19-23,27,32,35H,10-13,15-16H2,1-3H3,(H,36,37)

> <INCHI_KEY>
WWHAZVYADWRKPA-UHFFFAOYSA-N

> <FORMULA>
C31H38O8S

> <MOLECULAR_WEIGHT>
570.7

> <EXACT_MASS>
570.228739358

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
59.445462527097995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}-2-oxoacetic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.878287389129841

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.975717868342922

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5783917719121057

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3199983199597614

> <JCHEM_POLAR_SURFACE_AREA>
138.2

> <JCHEM_REFRACTIVITY>
157.5826

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}(oxo)acetic acid

> <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  C   UNK     0      15.318  -6.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.764  -6.424   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.573  -7.752   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.810  -9.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.260  -9.015   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.809  -9.535   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.450  -8.808   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.418  -7.269   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.122  -9.590   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.718  -8.962   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.300  -9.586   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.961  -8.815   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.911  -7.278   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.157  -6.388   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.996  -5.011   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.831  -3.284   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.881  -1.976   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.207  -0.471   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.543  -2.734   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.112  -2.167   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.024  -4.281   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.030  -4.280   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.798  -2.750   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.267  -2.803   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.284  -1.646   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.520  -4.322   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.250  -5.203   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.218  -6.742   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.904  -4.855   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.029  -6.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.221  -4.083   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.597  -2.589   0.000  0.00  0.00           C+0
HETATM   33  S   UNK     0      17.133  -2.485   0.000  0.00  0.00           S+0
HETATM   34  C   UNK     0      17.707  -3.914   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.526  -4.901   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.201  -4.289   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      20.273  -3.183   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.622  -5.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.116  -6.146   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      18.551  -6.876   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   15   23   27                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34    2   31                                                  
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
2-{13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0,.0,]octacosa-4,8,10,15,25(28)-pentaen-20-yl}-2-oxoacetate	Generator
2-{13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}-2-oxoacetate	Generator

Chemical Formula

C₃₁H₃₈O₈S

Average Mass

570.7000 Da

Monoisotopic Mass

570.22874 Da

IUPAC Name

2-{13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}-2-oxoacetic acid

Traditional Name

{13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}(oxo)acetic acid

CAS Registry Number

Not Available

SMILES

CC1CC23OC(=O)C(=C2O)C(=O)C2CSC(C2C(C)CC=CCC(O)CC=CC=CCC3C=C1C)C(=O)C(O)=O

InChI Identifier

InChI=1S/C31H38O8S/c1-17-10-8-9-13-21(32)12-7-5-4-6-11-20-14-18(2)19(3)15-31(20)28(35)24(30(38)39-31)25(33)22-16-40-27(23(17)22)26(34)29(36)37/h4-9,14,17,19-23,27,32,35H,10-13,15-16H2,1-3H3,(H,36,37)

InChI Key

WWHAZVYADWRKPA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Alpha-keto acid
2-furanone
Dicarboxylic acid or derivatives
Keto acid
Alpha-hydroxy ketone
Dihydrofuran
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Thiolane
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Dialkylthioether
Enol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Thioether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
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	3.77	ALOGPS
logP	4.88	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	0.58	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	157.58 m³·mol⁻¹	ChemAxon
Polarizability	59.45 Å³	ChemAxon
Number of Rings	4	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

76169632

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}(oxo)acetic acid (NP0143819)

MOL for NP0143819 ({13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}(oxo)acetic acid)

3D MOL for NP0143819 ({13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}(oxo)acetic acid)

3D SDF for NP0143819 ({13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}(oxo)acetic acid)

3D-SDF for NP0143819 ({13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}(oxo)acetic acid)

PDB for NP0143819 ({13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}(oxo)acetic acid)

3D PDB for NP0143819 ({13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}(oxo)acetic acid)

SMILES for NP0143819 ({13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}(oxo)acetic acid)

INCHI for NP0143819 ({13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}(oxo)acetic acid)

Structure for NP0143819 ({13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}(oxo)acetic acid)

3D Structure for NP0143819 ({13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl}(oxo)acetic acid)