NP-MRD: Showing NP-Card for (1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl butanoate (NP0207675)

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Record Information

Version

2.0

Created at

2022-09-05 04:22:41 UTC

Updated at

2022-09-05 04:22:41 UTC

NP-MRD ID

NP0207675

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl butanoate

Description

Scabrosin C belongs to the class of organic compounds known as epipolythiodioxopiperazines. Epipolythiodioxopiperazines are compounds containing an epipolythiodioxopiperazine moiety, which consists of a 2,3-dithia-5,7-diazabicyclo[2.2.2]Octane-6,8-dione ring system. One distinct characteristics of Epipolythiodioxopiperazines is the presence of unique di- or polysulfide bridges. Based on a literature review very few articles have been published on Scabrosin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206222D          

 38 45  0  0  1  0            999 V2000
   12.9448    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2181    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5165    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7898    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648    2.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0882    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3615    1.4415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6599    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1223    1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5559    1.8210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9755    2.3437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    2.9175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    3.4393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3550    4.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    4.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092    3.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3904    4.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    5.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    5.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    5.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1412    1.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7989    3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    4.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106    2.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9083    2.2228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.3365    2.2662    0.0000 C   0  0  1  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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 25 26  1  1  0  0  0
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 35 34  1  6  0  0  0
  9 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 38 37  1  1  0  0  0
  7 38  1  0  0  0  0
 36 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052206222D          

 38 45  0  0  1  0            999 V2000
   12.9448    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2181    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7648    2.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  6  0  0  0
 14 29  1  1  0  0  0
 29 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  2  0  0  0  0
 14 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 11 34  1  1  0  0  0
 35 34  1  6  0  0  0
  9 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 38 37  1  1  0  0  0
  7 38  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207675

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)O[C@H]1C=C2C[C@@]34SS[C@]5(CC6=C[C@H](OC(=O)CCC)[C@@H]7O[C@@H]7[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]2O[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N2O8S2/c1-3-5-15(29)33-13-7-11-9-25-23(31)28-18-12(8-14(20-22(18)36-20)34-16(30)6-4-2)10-26(28,38-37-25)24(32)27(25)17(11)21-19(13)35-21/h7-8,13-14,17-22H,3-6,9-10H2,1-2H3/t13-,14-,17-,18-,19-,20-,21+,22+,25+,26+/m0/s1

> <INCHI_KEY>
VGXSFXYHPSOFJY-LEMMCHRQSA-N

> <FORMULA>
C26H28N2O8S2

> <MOLECULAR_WEIGHT>
560.64

> <EXACT_MASS>
560.128708218

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
57.26035378727282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0^{1,14}.0^{3,12}.0^{4,10}.0^{5,7}.0^{15,21}.0^{16,18}]tetracosa-9,20-dien-8-yl butanoate

> <JCHEM_LOGP>
2.445199758666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9356437902302983

> <JCHEM_POLAR_SURFACE_AREA>
118.27999999999999

> <JCHEM_REFRACTIVITY>
135.30839999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0^{1,14}.0^{3,12}.0^{4,10}.0^{5,7}.0^{15,21}.0^{16,18}]tetracosa-9,20-dien-8-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      24.164   2.123   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.807   2.853   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.497   2.042   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.141   2.772   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      20.094   4.311   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      18.831   1.962   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      17.475   2.691   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.165   1.881   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.809   2.610   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.295   2.196   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.238   3.399   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      11.154   4.375   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0      12.067   5.446   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0      10.972   6.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.996   7.674   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.471   7.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.129   8.076   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.804   7.291   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.462   8.047   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.446   9.587   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.771  10.371   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.104  10.343   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.087  11.883   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.746  12.639   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.820   5.752   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.837   4.212   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.162   4.996   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.487   5.780   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       9.934   5.072   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      10.504   3.446   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.597   2.201   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.691   6.395   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.588   7.647   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      13.273   4.759   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      14.762   4.149   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.072   4.959   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.382   5.769   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      17.428   4.230   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   38                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   35                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   30   34                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   29   32                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
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                                                       
CONECT   24   23                                                            
CONECT   25   18   26   27                                                  
CONECT   26   25   27                                                       
CONECT   27   26   25   28                                                  
CONECT   28   27   16   29                                                  
CONECT   29   28   14   30                                                  
CONECT   30   29   11   31                                                  
CONECT   31   30                                                            
CONECT   32   14   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   11   35                                                  
CONECT   35   34    9   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   38                                                       
CONECT   38   37    7   36                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈N₂O₈S₂

Average Mass

560.6400 Da

Monoisotopic Mass

560.12871 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC(=O)O[C@H]1C=C2C[C@@]34SS[C@]5(CC6=C[C@H](OC(=O)CCC)[C@@H]7O[C@@H]7[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]2O[C@@H]12

InChI Identifier

InChI=1S/C26H28N2O8S2/c1-3-5-15(29)33-13-7-11-9-25-23(31)28-18-12(8-14(20-22(18)36-20)34-16(30)6-4-2)10-26(28,38-37-25)24(32)27(25)17(11)21-19(13)35-21/h7-8,13-14,17-22H,3-6,9-10H2,1-2H3/t13-,14-,17-,18-,19-,20-,21+,22+,25+,26+/m0/s1

InChI Key

VGXSFXYHPSOFJY-LEMMCHRQSA-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 epipolythiodioxopiperazines. Epipolythiodioxopiperazines are compounds containing an epipolythiodioxopiperazine moiety, which consists of a 2,3-dithia-5,7-diazabicyclo[2.2.2]Octane-6,8-dione ring system. One distinct characteristics of Epipolythiodioxopiperazines is the presence of unique di- or polysulfide bridges.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Epipolythiodioxopiperazines

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Epipolythiodioxopiperazine
Indole or derivatives
Fatty acid ester
N-alkylpiperazine
Dicarboxylic acid or derivatives
Dithiazinane
Fatty acyl
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Organic disulfide
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Azacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
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

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

8048221

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9872532

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl butanoate (NP0207675)

MOL for NP0207675 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl butanoate)

3D MOL for NP0207675 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl butanoate)

3D SDF for NP0207675 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl butanoate)

3D-SDF for NP0207675 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl butanoate)

PDB for NP0207675 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl butanoate)

3D PDB for NP0207675 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl butanoate)

SMILES for NP0207675 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl butanoate)

INCHI for NP0207675 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl butanoate)

Structure for NP0207675 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl butanoate)

3D Structure for NP0207675 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl butanoate)