NP-MRD: Showing NP-Card for (1s,3r,4s,5s,6r,8r,10s,23r,24r,25s,26r)-4,5,26-tris(acetyloxy)-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2e)-2-methylbut-2-enoate (NP0143470)

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Record Information

Version

2.0

Created at

2022-09-01 22:13:47 UTC

Updated at

2022-09-01 22:13:47 UTC

NP-MRD ID

NP0143470

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,4s,5s,6r,8r,10s,23r,24r,25s,26r)-4,5,26-tris(acetyloxy)-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2e)-2-methylbut-2-enoate

Description

CHEMBL525977 belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1s,3r,4s,5s,6r,8r,10s,23r,24r,25s,26r)-4,5,26-tris(acetyloxy)-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2e)-2-methylbut-2-enoate is found in Ipomoea squamosa. Based on a literature review very few articles have been published on CHEMBL525977.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200132D          

 63 66  0  0  1  0            999 V2000
   10.1664   -0.7346    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
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  9 14  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309022200132D          

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 58 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143470

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H]1CCCCCCC(=O)CCC(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](O[C@H](C)[C@H](OC(C)=O)[C@@H]3OC(C)=O)O1)[C@H](OC(C)=O)[C@@H](OC(=O)C(\C)=C\C)[C@@H]2OC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H62O17/c1-8-17-34-21-16-11-10-15-20-33(50)23-25-36(51)54-26-35-39(61-37(52)24-22-32-18-13-12-14-19-32)41(62-44(53)27(3)9-2)42(58-31(7)49)46(60-35)63-43-40(57-30(6)48)38(56-29(5)47)28(4)55-45(43)59-34/h9,12-14,18-19,22,24,28,34-35,38-43,45-46H,8,10-11,15-17,20-21,23,25-26H2,1-7H3/b24-22+,27-9+/t28-,34+,35-,38+,39-,40+,41+,42-,43-,45+,46+/m1/s1

> <INCHI_KEY>
NYGAQLGOMHZMDL-RTCKPQKQSA-N

> <FORMULA>
C46H62O17

> <MOLECULAR_WEIGHT>
886.985

> <EXACT_MASS>
886.398700536

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
92.37701590833808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,5S,6R,8R,10S,23R,24R,25S,26R)-4,5,26-tris(acetyloxy)-6-methyl-17,20-dioxo-24-{[(2E)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0^{3,8}]heptacosan-25-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
7.541423178999998

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.366938545446462

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7813667091594234

> <JCHEM_POLAR_SURFACE_AREA>
211.78999999999994

> <JCHEM_REFRACTIVITY>
220.8352

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,5S,6R,8R,10S,23R,24R,25S,26R)-4,5,26-tris(acetyloxy)-6-methyl-17,20-dioxo-24-{[(2E)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0^{3,8}]heptacosan-25-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      18.977  -1.371   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.475  -1.711   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.430  -0.579   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.887   0.891   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.928  -0.919   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.471  -2.389   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.883   0.212   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.077   0.451   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.032   1.583   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.489   3.053   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.295   2.814   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.752   4.285   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.340   1.683   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.530   1.243   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.377  -0.806   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.422  -1.937   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.964  -3.407   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.462  -3.747   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.417  -2.616   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.874  -1.145   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.915  -2.955   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.870  -1.824   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.368  -2.163   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.911  -3.634   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.323  -1.032   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.821  -1.371   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.224  -0.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.233   1.231   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.735   1.570   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.192   3.041   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.695   3.380   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.152   4.851   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.107   5.982   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.564   7.452   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.740   2.249   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.242   2.588   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.699   4.059   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.201   4.398   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.658   5.869   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.246   3.267   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.748   3.606   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.205   5.077   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.160   6.208   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.707   5.416   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.900   1.117   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.834   0.665   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.336   1.004   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.793   2.475   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.381  -0.127   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.287   1.457   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.789   1.796   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.924  -1.597   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.969  -2.729   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.511  -4.199   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      11.009  -4.539   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      13.556  -5.331   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.099  -6.801   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.144  -7.932   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.646  -7.593   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.691  -8.724   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.234 -10.195   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.732 -10.534   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.687  -9.403   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   52                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   51                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   52                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37   50                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   36   51                                                  
CONECT   51   50   14                                                       
CONECT   52   16    8   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   58                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₂O₁₇

Average Mass

886.9850 Da

Monoisotopic Mass

886.39870 Da

IUPAC Name

(1S,3R,4S,5S,6R,8R,10S,23R,24R,25S,26R)-4,5,26-tris(acetyloxy)-6-methyl-17,20-dioxo-24-{[(2E)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0^{3,8}]heptacosan-25-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC[C@H]1CCCCCCC(=O)CCC(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](O[C@H](C)[C@H](OC(C)=O)[C@@H]3OC(C)=O)O1)[C@H](OC(C)=O)[C@@H](OC(=O)C(\C)=C\C)[C@@H]2OC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C46H62O17/c1-8-17-34-21-16-11-10-15-20-33(50)23-25-36(51)54-26-35-39(61-37(52)24-22-32-18-13-12-14-19-32)41(62-44(53)27(3)9-2)42(58-31(7)49)46(60-35)63-43-40(57-30(6)48)38(56-29(5)47)28(4)55-45(43)59-34/h9,12-14,18-19,22,24,28,34-35,38-43,45-46H,8,10-11,15-17,20-21,23,25-26H2,1-7H3/b24-22+,27-9+/t28-,34+,35-,38+,39-,40+,41+,42-,43-,45+,46+/m1/s1

InChI Key

NYGAQLGOMHZMDL-RTCKPQKQSA-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
Ipomoea squamosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Saccharolipid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Macrolide
Alkyl glycoside
Cinnamic acid or derivatives
Cinnamic acid ester
Disaccharide
Styrene
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Ketone
Carboxylic acid ester
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	3.89	ALOGPS
logP	7.54	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	17.37	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	211.79 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	220.84 m³·mol⁻¹	ChemAxon
Polarizability	92.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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

9391810

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11216755

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,4s,5s,6r,8r,10s,23r,24r,25s,26r)-4,5,26-tris(acetyloxy)-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2e)-2-methylbut-2-enoate (NP0143470)

MOL for NP0143470 ((1s,3r,4s,5s,6r,8r,10s,23r,24r,25s,26r)-4,5,26-tris(acetyloxy)-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2e)-2-methylbut-2-enoate)

3D MOL for NP0143470 ((1s,3r,4s,5s,6r,8r,10s,23r,24r,25s,26r)-4,5,26-tris(acetyloxy)-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2e)-2-methylbut-2-enoate)

3D SDF for NP0143470 ((1s,3r,4s,5s,6r,8r,10s,23r,24r,25s,26r)-4,5,26-tris(acetyloxy)-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2e)-2-methylbut-2-enoate)

3D-SDF for NP0143470 ((1s,3r,4s,5s,6r,8r,10s,23r,24r,25s,26r)-4,5,26-tris(acetyloxy)-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2e)-2-methylbut-2-enoate)

PDB for NP0143470 ((1s,3r,4s,5s,6r,8r,10s,23r,24r,25s,26r)-4,5,26-tris(acetyloxy)-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2e)-2-methylbut-2-enoate)

3D PDB for NP0143470 ((1s,3r,4s,5s,6r,8r,10s,23r,24r,25s,26r)-4,5,26-tris(acetyloxy)-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2e)-2-methylbut-2-enoate)

SMILES for NP0143470 ((1s,3r,4s,5s,6r,8r,10s,23r,24r,25s,26r)-4,5,26-tris(acetyloxy)-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2e)-2-methylbut-2-enoate)

INCHI for NP0143470 ((1s,3r,4s,5s,6r,8r,10s,23r,24r,25s,26r)-4,5,26-tris(acetyloxy)-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2e)-2-methylbut-2-enoate)

Structure for NP0143470 ((1s,3r,4s,5s,6r,8r,10s,23r,24r,25s,26r)-4,5,26-tris(acetyloxy)-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2e)-2-methylbut-2-enoate)

3D Structure for NP0143470 ((1s,3r,4s,5s,6r,8r,10s,23r,24r,25s,26r)-4,5,26-tris(acetyloxy)-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2e)-2-methylbut-2-enoate)