NP-MRD: Showing NP-Card for (1s,2r,4s,7s,8s,11r,12r,18s,19r,20s)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-19-yl acetate (NP0330270)

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Record Information

Version

2.0

Created at

2022-09-12 15:27:07 UTC

Updated at

2022-09-12 15:27:07 UTC

NP-MRD ID

NP0330270

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,7s,8s,11r,12r,18s,19r,20s)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-19-yl acetate

Description

6Alpha-Acetoxybacunol acetate is also known as 6α-acetoxybacunol acetic acid. Based on a literature review very few articles have been published on 6alpha-Acetoxybacunol acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122217272D          

 40 45  0  0  1  0            999 V2000
    2.5455    4.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    4.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    1.5263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3999    1.6918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7262    2.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    3.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    4.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    1.0746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7219    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    2.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278    1.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414   -0.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1360   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4613    1.6136    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
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11  6  1  1  0  0  0
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 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122217272D          

 40 45  0  0  1  0            999 V2000
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   -0.5936   -1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    1.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.1952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7835    1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.5780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3309    0.7435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0796    1.6978    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11  6  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  2  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 38 37  1  1  0  0  0
 36 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0330270

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]234)C2=COC=C2)[C@@]2(C)C=CC(=O)OC(C)(C)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O10/c1-15(31)36-20-21-26(3,4)39-19(33)9-11-27(21,5)18-8-12-28(6)22(17-10-13-35-14-17)38-25(34)24-30(28,40-24)29(18,7)23(20)37-16(2)32/h9-11,13-14,18,20-24H,8,12H2,1-7H3/t18-,20-,21+,22+,23-,24-,27-,28+,29+,30-/m1/s1

> <INCHI_KEY>
LKBOSSFMFZWRNQ-HZLHTTAUSA-N

> <FORMULA>
C30H36O10

> <MOLECULAR_WEIGHT>
556.608

> <EXACT_MASS>
556.230847359

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.007646714127645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,7R,8S,11R,12R,18S,19R,20S)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-en-19-yl acetate

> <JCHEM_LOGP>
3.1676953903333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8726029278323506

> <JCHEM_POLAR_SURFACE_AREA>
130.87

> <JCHEM_REFRACTIVITY>
136.5744

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,7R,8S,11R,12R,18S,19R,20S)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-en-19-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       4.752   7.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.377   6.502   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.471   7.891   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.469   4.527   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.838   2.849   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.346   3.158   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.956   4.810   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.972   6.276   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.349   6.068   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.867   8.115   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.368   2.006   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.814   2.536   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.346   4.096   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.132   3.538   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.130   1.737   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.326   0.209   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.837  -0.337   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.253  -0.896   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.720  -0.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.882   0.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.312  -0.972   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.373   0.236   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.886  -1.225   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.378  -1.534   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.356  -0.382   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.086  -1.955   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.847  -0.691   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.360  -2.152   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.256  -3.405   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.342  -4.644   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.119  -4.157   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.108  -2.617   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.175   0.461   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.312   1.922   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.861   3.012   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.820   2.231   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.329   2.540   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.842   1.079   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.351   1.388   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.882   3.169   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   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   20                                                  
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   11   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   39                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   38                                             
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28                                                       
CONECT   33   27   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36   38                                                       
CONECT   38   37   36   25   39                                             
CONECT   39   38    5   22   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Value	Source
6a-Acetoxybacunol acetate	Generator
6a-Acetoxybacunol acetic acid	Generator
6alpha-Acetoxybacunol acetic acid	Generator
6Α-acetoxybacunol acetate	Generator
6Α-acetoxybacunol acetic acid	Generator

Chemical Formula

C₃₀H₃₆O₁₀

Average Mass

556.6080 Da

Monoisotopic Mass

556.23085 Da

IUPAC Name

(1S,2R,4S,7R,8S,11R,12R,18S,19R,20S)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-en-19-yl acetate

Traditional Name

(1S,2R,4S,7R,8S,11R,12R,18S,19R,20S)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-en-19-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]234)C2=COC=C2)[C@@]2(C)C=CC(=O)OC(C)(C)[C@H]12

InChI Identifier

InChI=1S/C30H36O10/c1-15(31)36-20-21-26(3,4)39-19(33)9-11-27(21,5)18-8-12-28(6)22(17-10-13-35-14-17)38-25(34)24-30(28,40-24)29(18,7)23(20)37-16(2)32/h9-11,13-14,18,20-24H,8,12H2,1-7H3/t18-,20-,21+,22+,23-,24-,27-,28+,29+,30-/m1/s1

InChI Key

LKBOSSFMFZWRNQ-HZLHTTAUSA-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

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	3.17	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	130.87 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.57 m³·mol⁻¹	ChemAxon
Polarizability	56.01 Å³	ChemAxon
Number of Rings	6	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

101995374

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,7s,8s,11r,12r,18s,19r,20s)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-19-yl acetate (NP0330270)

MOL for NP0330270 ((1s,2r,4s,7s,8s,11r,12r,18s,19r,20s)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-19-yl acetate)

3D MOL for NP0330270 ((1s,2r,4s,7s,8s,11r,12r,18s,19r,20s)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-19-yl acetate)

3D SDF for NP0330270 ((1s,2r,4s,7s,8s,11r,12r,18s,19r,20s)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-19-yl acetate)

3D-SDF for NP0330270 ((1s,2r,4s,7s,8s,11r,12r,18s,19r,20s)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-19-yl acetate)

PDB for NP0330270 ((1s,2r,4s,7s,8s,11r,12r,18s,19r,20s)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-19-yl acetate)

3D PDB for NP0330270 ((1s,2r,4s,7s,8s,11r,12r,18s,19r,20s)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-19-yl acetate)

SMILES for NP0330270 ((1s,2r,4s,7s,8s,11r,12r,18s,19r,20s)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-19-yl acetate)

INCHI for NP0330270 ((1s,2r,4s,7s,8s,11r,12r,18s,19r,20s)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-19-yl acetate)

Structure for NP0330270 ((1s,2r,4s,7s,8s,11r,12r,18s,19r,20s)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-19-yl acetate)

3D Structure for NP0330270 ((1s,2r,4s,7s,8s,11r,12r,18s,19r,20s)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-19-yl acetate)