NP-MRD: Showing NP-Card for 9,10-bis(acetyloxy)-21-[(acetyloxy)(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-22-yl 2-methylpropanoate (NP0330226)

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Record Information

Version

2.0

Created at

2022-09-12 15:22:35 UTC

Updated at

2022-09-12 15:22:35 UTC

NP-MRD ID

NP0330226

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,10-bis(acetyloxy)-21-[(acetyloxy)(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-22-yl 2-methylpropanoate

Description

9,10-Bis(acetyloxy)-21-[(acetyloxy)(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]Pentacosan-22-yl 2-methylpropanoate belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. 9,10-bis(acetyloxy)-21-[(acetyloxy)(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-22-yl 2-methylpropanoate is found in Chukrasia tabularis. 9,10-Bis(acetyloxy)-21-[(acetyloxy)(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]Pentacosan-22-yl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171521102D          

 64 72  0  0  0  0            999 V2000
   -1.3622    1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1861    1.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    2.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8272    4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 62 63  1  0  0  0  0
 34 63  1  0  0  0  0
  3 64  1  4  0  0  0
M  END


  Mrv1533004171521102D          

 64 72  0  0  0  0            999 V2000
   -1.3622    1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1861    1.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8555    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    3.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272    4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 53 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
  4 60  1  0  0  0  0
 60 61  2  0  0  0  0
 58 62  1  0  0  0  0
  5 62  1  0  0  0  0
 32 62  1  0  0  0  0
 62 63  1  0  0  0  0
 34 63  1  0  0  0  0
  3 64  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0330226

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(O)=C1C2C34OC5(C)OC3(C(OC(=O)C(C)C)C(OC(=O)C(C)C)C2(C)C(OC(C)=O)C2=COC=C2)C23COC(=O)CC2C2(C)CC3(O5)C(OC(C)=O)(C2OC(C)=O)C4OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H54O19/c1-12-25(49)28-29-39(10,30(56-21(6)46)24-13-14-54-16-24)31(58-33(51)19(2)3)32(59-34(52)20(4)5)45-41-18-55-27(50)15-26(41)38(9)17-42(41)44(61-23(8)48,36(38)57-22(7)47)37(60-35(28)53)43(29,45)63-40(11,62-42)64-45/h13-14,16,19-20,26,29-32,36-37,49H,12,15,17-18H2,1-11H3

> <INCHI_KEY>
ZNTIIEMPTOVEOZ-UHFFFAOYSA-N

> <FORMULA>
C45H54O19

> <MOLECULAR_WEIGHT>
898.908

> <EXACT_MASS>
898.325929519

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
87.6204850761996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,10-bis(acetyloxy)-21-[(acetyloxy)(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-22-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.597394941333331

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.447998594742202

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8625261413486838

> <JCHEM_POLAR_SURFACE_AREA>
245.15999999999994

> <JCHEM_REFRACTIVITY>
208.47900000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,10-bis(acetyloxy)-21-[(acetyloxy)(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-22-yl 2-methylpropanoate

> <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      -2.543   3.392   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.147   2.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.505   2.862   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.214   2.587   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.738   2.888   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.035   4.416   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.439   4.595   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.464   6.123   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.194   7.339   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.544   8.892   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.843  10.473   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.031   9.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.020   6.895   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.958   8.434   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.462   8.759   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.357   7.760   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.503   6.479   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.486   4.887   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.871   7.090   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.504   8.674   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.179   7.975   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.281  10.325   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.011  11.905   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.908  10.728   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.535   3.797   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.054   5.225   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.342   6.702   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.847   6.735   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.697   8.122   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.997   9.788   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.342   7.982   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.488   2.019   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.476   3.562   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.450   2.570   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.670   3.878   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.765   1.283   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.399  -0.120   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.765  -1.995   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.757  -1.646   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.265  -2.334   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.465  -0.138   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.958   0.452   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.330   1.980   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.967   1.948   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.253   3.040   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.840   2.498   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.085   0.826   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.855  -2.293   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.499  -4.037   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.059  -5.823   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.490  -6.616   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.533  -7.361   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.008  -0.833   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.944  -2.135   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.713  -3.774   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.043  -4.894   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.240  -4.509   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.631   0.243   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.979   0.032   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       1.828   1.124   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.472   0.256   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       5.011   1.785   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       5.607   3.132   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -0.350   4.216   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   64                                                  
CONECT    4    3    5   60                                                  
CONECT    5    4    6   62                                                  
CONECT    6    5    7    8   18                                             
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18    6   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   18   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   25   33   47   62                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36   63                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   47   53                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41   48                                             
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   32   37   41                                             
CONECT   48   39   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   37   54   58                                             
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   53   59   62                                                  
CONECT   59   58   60                                                       
CONECT   60   59    4   61                                                  
CONECT   61   60                                                            
CONECT   62   58    5   32   63                                             
CONECT   63   62   34                                                       
CONECT   64    3                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  144    0
END

View in JSmol

Synonyms

Value	Source
9,10-Bis(acetyloxy)-21-[(acetyloxy)(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1,.0,.0,.0,.0,.0,]pentacosan-22-yl 2-methylpropanoic acid	Generator
9,10-Bis(acetyloxy)-21-[(acetyloxy)(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-22-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₄₅H₅₄O₁₉

Average Mass

898.9080 Da

Monoisotopic Mass

898.32593 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(O)=C1C2C34OC5(C)OC3(C(OC(=O)C(C)C)C(OC(=O)C(C)C)C2(C)C(OC(C)=O)C2=COC=C2)C23COC(=O)CC2C2(C)CC3(O5)C(OC(C)=O)(C2OC(C)=O)C4OC1=O

InChI Identifier

InChI=1S/C45H54O19/c1-12-25(49)28-29-39(10,30(56-21(6)46)24-13-14-54-16-24)31(58-33(51)19(2)3)32(59-34(52)20(4)5)45-41-18-55-27(50)15-26(41)38(9)17-42(41)44(61-23(8)48,36(38)57-22(7)47)37(60-35(28)53)43(29,45)63-40(11,62-42)64-45/h13-14,16,19-20,26,29-32,36-37,49H,12,15,17-18H2,1-11H3

InChI Key

ZNTIIEMPTOVEOZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chukrasia tabularis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Diterpene lactone
Diterpenoid
1,3-dioxepane
Carboxylic acid orthoester
Delta valerolactone
Dioxepane
Delta_valerolactone
Ortho ester
Meta-dioxane
Oxane
Meta-dioxolane
Heteroaromatic compound
Vinylogous acid
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Orthocarboxylic acid derivative
Enol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	2.92	ALOGPS
logP	3.6	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.45	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	245.16 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	208.48 m³·mol⁻¹	ChemAxon
Polarizability	87.62 Å³	ChemAxon
Number of Rings	9	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0330226 (9,10-bis(acetyloxy)-21-[(acetyloxy)(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-22-yl 2-methylpropanoate)

3D MOL for NP0330226 (9,10-bis(acetyloxy)-21-[(acetyloxy)(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-22-yl 2-methylpropanoate)

3D SDF for NP0330226 (9,10-bis(acetyloxy)-21-[(acetyloxy)(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-22-yl 2-methylpropanoate)

3D-SDF for NP0330226 (9,10-bis(acetyloxy)-21-[(acetyloxy)(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-22-yl 2-methylpropanoate)

PDB for NP0330226 (9,10-bis(acetyloxy)-21-[(acetyloxy)(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-22-yl 2-methylpropanoate)

3D PDB for NP0330226 (9,10-bis(acetyloxy)-21-[(acetyloxy)(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-22-yl 2-methylpropanoate)

SMILES for NP0330226 (9,10-bis(acetyloxy)-21-[(acetyloxy)(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-22-yl 2-methylpropanoate)

INCHI for NP0330226 (9,10-bis(acetyloxy)-21-[(acetyloxy)(furan-3-yl)methyl]-19-(1-hydroxypropylidene)-8,13,21-trimethyl-23-[(2-methylpropanoyl)oxy]-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.1⁸,¹¹.0¹,¹⁵.0²,⁷.0²,¹¹.0¹⁰,¹⁶.0¹⁵,²⁰]pentacosan-22-yl 2-methylpropanoate)