NP-MRD: Showing NP-Card for (1r,2r,13r,14s,15r,16r,17s,28r)-28-(acetyloxy)-8,12,23-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate (NP0195625)

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Record Information

Version

2.0

Created at

2022-09-04 13:31:25 UTC

Updated at

2022-09-04 13:31:25 UTC

NP-MRD ID

NP0195625

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,13r,14s,15r,16r,17s,28r)-28-(acetyloxy)-8,12,23-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215312D          

 45 52  0  0  1  0            999 V2000
    0.2899    6.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3018    4.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0315    3.8543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8916    4.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    5.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    3.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    3.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    4.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    2.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9040    2.9066    0.0000 O   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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M  END

     RDKit          3D

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M  END


  Mrv1652309042215312D          

 45 52  0  0  1  0            999 V2000
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   -2.6001    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    1.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    2.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    2.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    3.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    4.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    3.4709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8606    4.2263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5517    3.6745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4267    3.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413    2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    1.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128    4.3872    0.0000 C   0  0  1  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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  6  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 36  1  1  0  0  0
 25 38  1  0  0  0  0
  6 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 45 39  1  6  0  0  0
  5 45  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1[C@@H]2C=C3C(=O)C4=C(O)C=C(C)C=C4C(=O)[C@]33[C@H]1[C@H]1[C@H](OC(C)=O)[C@@H]3C(O)=C3C(=O)C4=C(O)C=C(C)C=C4C(=O)[C@]213

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O11/c1-10-5-14-20(18(37)7-10)26(39)16-9-17-29(44-12(3)35)22-23-30(45-13(4)36)25(33(16,22)31(14)42)28(41)24-27(40)21-15(32(43)34(17,23)24)6-11(2)8-19(21)38/h5-9,17,22-23,25,29-30,37-38,41H,1-4H3/t17-,22-,23-,25-,29+,30-,33-,34+/m0/s1

> <INCHI_KEY>
IUKUFMFGKRXEJD-ANQUGYJESA-N

> <FORMULA>
C34H26O11

> <MOLECULAR_WEIGHT>
610.571

> <EXACT_MASS>
610.147511657

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
60.876504534124344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,13R,14S,15R,16R,17S,28R)-28-(acetyloxy)-8,12,23-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0^{2,11}.0^{2,15}.0^{4,9}.0^{13,17}.0^{17,26}.0^{19,24}]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate

> <JCHEM_LOGP>
2.55370048

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.348981309431155

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.531064798049914

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4904233063388626

> <JCHEM_POLAR_SURFACE_AREA>
181.56999999999996

> <JCHEM_REFRACTIVITY>
156.5853

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,13R,14S,15R,16R,17S,28R)-28-(acetyloxy)-8,12,23-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0^{2,11}.0^{2,15}.0^{4,9}.0^{13,17}.0^{17,26}.0^{19,24}]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.541  12.555   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.923  11.960   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.992  13.126   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.310  10.404   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.563   8.935   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.059   7.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.664   8.435   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.439   9.832   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.623   7.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.168   6.686   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.239   7.877   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.454   5.147   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.901   4.619   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.288   5.426   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.168   3.102   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.988   2.113   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.326   0.542   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.541   2.640   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.274   4.157   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.888   4.867   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.758   3.213   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.338   6.527   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.236   5.676   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.524   4.272   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.768   5.204   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.400   3.817   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.687   2.169   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.813   3.494   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.698   2.233   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.853   0.574   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.232   2.369   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.881   3.766   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.478   3.884   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.996   5.026   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.462   4.890   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.589   6.231   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.371   7.765   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.028   6.479   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.606   7.889   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.030   6.859   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.663   5.734   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.730   4.212   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.637   5.343   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.689   2.720   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.211   8.190   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   45                                                  
CONECT    6    5    7   38                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   22                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    9   23   45                                             
CONECT   23   22   24   40                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   28   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   25    6   39                                             
CONECT   39   38   40   45                                                  
CONECT   40   39   23   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   39    5   22                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₆O₁₁

Average Mass

610.5710 Da

Monoisotopic Mass

610.14751 Da

IUPAC Name

(1R,2R,13R,14S,15R,16R,17S,28R)-28-(acetyloxy)-8,12,23-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0^{2,11}.0^{2,15}.0^{4,9}.0^{13,17}.0^{17,26}.0^{19,24}]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1[C@@H]2C=C3C(=O)C4=C(O)C=C(C)C=C4C(=O)[C@]33[C@H]1[C@H]1[C@H](OC(C)=O)[C@@H]3C(O)=C3C(=O)C4=C(O)C=C(C)C=C4C(=O)[C@]213

InChI Identifier

InChI=1S/C34H26O11/c1-10-5-14-20(18(37)7-10)26(39)16-9-17-29(44-12(3)35)22-23-30(45-13(4)36)25(33(16,22)31(14)42)28(41)24-27(40)21-15(32(43)34(17,23)24)6-11(2)8-19(21)38/h5-9,17,22-23,25,29-30,37-38,41H,1-4H3/t17-,22-,23-,25-,29+,30-,33-,34+/m0/s1

InChI Key

IUKUFMFGKRXEJD-ANQUGYJESA-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
Cladonia bellidiflora	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	2.55	ChemAxon
pKa (Strongest Acidic)	7.53	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	181.57 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	156.59 m³·mol⁻¹	ChemAxon
Polarizability	60.88 Å³	ChemAxon
Number of Rings	8	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,13r,14s,15r,16r,17s,28r)-28-(acetyloxy)-8,12,23-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate (NP0195625)

MOL for NP0195625 ((1r,2r,13r,14s,15r,16r,17s,28r)-28-(acetyloxy)-8,12,23-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate)

3D MOL for NP0195625 ((1r,2r,13r,14s,15r,16r,17s,28r)-28-(acetyloxy)-8,12,23-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate)

3D SDF for NP0195625 ((1r,2r,13r,14s,15r,16r,17s,28r)-28-(acetyloxy)-8,12,23-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate)

3D-SDF for NP0195625 ((1r,2r,13r,14s,15r,16r,17s,28r)-28-(acetyloxy)-8,12,23-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate)

PDB for NP0195625 ((1r,2r,13r,14s,15r,16r,17s,28r)-28-(acetyloxy)-8,12,23-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate)

3D PDB for NP0195625 ((1r,2r,13r,14s,15r,16r,17s,28r)-28-(acetyloxy)-8,12,23-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate)

SMILES for NP0195625 ((1r,2r,13r,14s,15r,16r,17s,28r)-28-(acetyloxy)-8,12,23-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate)

INCHI for NP0195625 ((1r,2r,13r,14s,15r,16r,17s,28r)-28-(acetyloxy)-8,12,23-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate)

Structure for NP0195625 ((1r,2r,13r,14s,15r,16r,17s,28r)-28-(acetyloxy)-8,12,23-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate)

3D Structure for NP0195625 ((1r,2r,13r,14s,15r,16r,17s,28r)-28-(acetyloxy)-8,12,23-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate)