NP-MRD: Showing NP-Card for 16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate (NP0194893)

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Record Information

Version

2.0

Created at

2022-09-04 12:38:56 UTC

Updated at

2022-09-04 12:38:56 UTC

NP-MRD ID

NP0194893

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate

Description

16,22-Dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]Heptacosa-1(27),5,25-trien-7-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate is found in Chloranthus holostegius. 16,22-Dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]Heptacosa-1(27),5,25-trien-7-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251516152D          

 41 49  0  0  0  0            999 V2000
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 34 39  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004251516152D          

 41 49  0  0  0  0            999 V2000
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    4.5620    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270   -0.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -1.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570   -2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -2.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413   -3.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529   -2.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228   -2.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195   -0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -1.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -2.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581   -2.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -3.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473   -3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 16 33  1  0  0  0  0
 21 33  1  0  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 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
  5 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 30 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194893

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C2C(=C)C3CC3C2(C)C2CC3(O)C4CC4C4(C)C3=C(C3=C(C)C(=O)OC3(O)C4=O)C22OC(=O)C(C)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H32O9/c1-10-14-7-15(14)28(5)18-9-30(37)17-8-16(17)29(6)24(30)22(19-11(2)26(35)41-32(19,38)27(29)36)31(18)21(12(3)25(34)40-31)23(20(10)28)39-13(4)33/h14-18,20,23,37-38H,1,7-9H2,2-6H3

> <INCHI_KEY>
AQQLLRBUYPUUAM-UHFFFAOYSA-N

> <FORMULA>
C32H32O9

> <MOLECULAR_WEIGHT>
560.599

> <EXACT_MASS>
560.20463261

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.833543394023465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.932501978999998

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.902995318170174

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50291152413095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.280110911039679

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
140.9639

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.327  -8.109   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.714  -8.779   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.827 -10.315   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.988  -7.914   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.875  -6.378   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.488  -5.708   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.062  -6.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.695  -7.785   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.068  -5.113   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.659  -3.756   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.880  -3.805   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.375  -4.172   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.103  -2.656   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.649  -3.306   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.536  -1.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.810  -0.905   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.501  -0.093   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.019   0.621   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.541   2.070   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.535   0.894   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.470  -0.709   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.516   0.421   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.857  -1.379   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.130  -0.514   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.969  -2.915   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.327  -2.188   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.186  -3.859   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.665  -5.308   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.530  -6.582   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.125  -5.260   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.696  -3.781   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.391  -2.683   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.196  -1.575   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.036  -3.976   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.461  -3.395   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.455  -4.571   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.991  -4.458   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.644  -5.880   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.148  -5.512   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.226  -7.305   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.182  -6.477   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9   11                                                       
CONECT   11   10    9   12                                                  
CONECT   12   11    6   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   33                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   20                                                       
CONECT   20   19   18   21                                                  
CONECT   21   20   22   23   33                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   31                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   41                                                  
CONECT   31   30   25   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   16   21                                                  
CONECT   34   32   14   35   39                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38    5   34                                                  
CONECT   40   38                                                            
CONECT   41   30                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   98    0
END

View in JSmol

Synonyms

Value	Source
16,22-Dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0,.0,.0,.0,.0,.0,.0,]heptacosa-1(27),5,25-trien-7-yl acetic acid	Generator
16,22-Dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetic acid	Generator

Chemical Formula

C₃₂H₃₂O₉

Average Mass

560.5990 Da

Monoisotopic Mass

560.20463 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C2C(=C)C3CC3C2(C)C2CC3(O)C4CC4C4(C)C3=C(C3=C(C)C(=O)OC3(O)C4=O)C22OC(=O)C(C)=C12

InChI Identifier

InChI=1S/C32H32O9/c1-10-14-7-15(14)28(5)18-9-30(37)17-8-16(17)29(6)24(30)22(19-11(2)26(35)41-32(19,38)27(29)36)31(18)21(12(3)25(34)40-31)23(20(10)28)39-13(4)33/h14-18,20,23,37-38H,1,7-9H2,2-6H3

InChI Key

AQQLLRBUYPUUAM-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

Species Name	Source	Reference
Chloranthus holostegius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid ester
Naphthofuran
Tricarboxylic acid or derivatives
Cyclohexenone
Alpha-acyloxy ketone
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Carbonyl group
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	2.08	ALOGPS
logP	1.93	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	140.96 m³·mol⁻¹	ChemAxon
Polarizability	55.83 Å³	ChemAxon
Number of Rings	9	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

74317495

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate (NP0194893)

MOL for NP0194893 (16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

3D MOL for NP0194893 (16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

3D SDF for NP0194893 (16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

3D-SDF for NP0194893 (16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

PDB for NP0194893 (16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

3D PDB for NP0194893 (16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

SMILES for NP0194893 (16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

INCHI for NP0194893 (16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

Structure for NP0194893 (16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

3D Structure for NP0194893 (16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)