NP-MRD: Showing NP-Card for 1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate (NP0228083)

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Record Information

Version

2.0

Created at

2022-09-06 07:36:48 UTC

Updated at

2022-09-06 07:36:48 UTC

NP-MRD ID

NP0228083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate

Description

1-(Acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1H,4aH,5H,6H,9H,10H,11H,11aH-cyclonona[c]pyran-9-yl benzoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate is found in Clavularia inflata. 1-(Acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1H,4aH,5H,6H,9H,10H,11H,11aH-cyclonona[c]pyran-9-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241503042D          

 43 45  0  0  0  0            999 V2000
   -2.8284    2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159    3.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 40  1  0  0  0  0
 40 41  2  0  0  0  0
 26 42  1  0  0  0  0
  2 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241503042D          

 43 45  0  0  0  0            999 V2000
   -2.8284    2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2966    4.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841    4.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    6.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    4.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    4.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    4.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    3.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    4.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164    4.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    5.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    6.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233    6.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    7.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    7.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    6.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    4.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267    5.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5088    5.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785    6.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    6.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    6.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    5.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303    5.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    4.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284    4.0394    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  2  0  0  0  0
 26 42  1  0  0  0  0
  2 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC(OC(C)=O)C(OC(C)=O)C1=COC(OC(C)=O)C2C1CCC(C)=CC(OC(=O)C1=CC=CC=C1)C(O)C2=C

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O10/c1-18(2)15-28(40-21(5)34)31(41-22(6)35)26-17-39-33(42-23(7)36)29-20(4)30(37)27(16-19(3)13-14-25(26)29)43-32(38)24-11-9-8-10-12-24/h8-12,15-17,25,27-31,33,37H,4,13-14H2,1-3,5-7H3

> <INCHI_KEY>
BQOJFPTWLOFINV-UHFFFAOYSA-N

> <FORMULA>
C33H40O10

> <MOLECULAR_WEIGHT>
596.673

> <EXACT_MASS>
596.262147488

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
63.11952761436109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1H,4aH,5H,6H,9H,10H,11H,11aH-cyclonona[c]pyran-9-yl benzoate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
4.162379380666668

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.528605350561417

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4423880196644356

> <JCHEM_POLAR_SURFACE_AREA>
134.66

> <JCHEM_REFRACTIVITY>
157.08750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1H,4aH,5H,6H,9H,10H,11aH-cyclonona[c]pyran-9-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -5.280   4.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.510   6.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.970   6.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.200   4.873   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.970   3.539   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.200   2.205   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.970   0.872   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.660   2.205   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.660   4.873   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.110   3.539   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.650   3.539   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.420   4.873   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.420   2.205   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.110   6.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.650   6.206   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.420   7.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.650   8.874   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.420  10.208   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.960  10.208   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.730  11.541   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.730   8.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.110   8.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.660   7.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.107   7.013   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.554   7.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.324   8.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.057  10.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.877  11.380   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.404  12.827   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.920  13.095   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.447  14.542   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.910  11.915   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.383  10.468   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.373   9.288   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.890   9.556   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.417  11.003   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.427  12.183   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.337  11.380   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.810  12.827   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.157  10.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.177  11.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.841   8.606   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.280   7.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   40                                                  
CONECT   23   22   14   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   42                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   28   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   22   41                                                  
CONECT   41   40                                                            
CONECT   42   26                                                            
CONECT   43    2                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Value	Source
1-(Acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1H,4ah,5H,6H,9H,10H,11H,11ah-cyclonona[c]pyran-9-yl benzoic acid	Generator

Chemical Formula

C₃₃H₄₀O₁₀

Average Mass

596.6730 Da

Monoisotopic Mass

596.26215 Da

IUPAC Name

1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1H,4aH,5H,6H,9H,10H,11H,11aH-cyclonona[c]pyran-9-yl benzoate

Traditional Name

1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1H,4aH,5H,6H,9H,10H,11aH-cyclonona[c]pyran-9-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(C)=CC(OC(C)=O)C(OC(C)=O)C1=COC(OC(C)=O)C2C1CCC(C)=CC(OC(=O)C1=CC=CC=C1)C(O)C2=C

InChI Identifier

InChI=1S/C33H40O10/c1-18(2)15-28(40-21(5)34)31(41-22(6)35)26-17-39-33(42-23(7)36)29-20(4)30(37)27(16-19(3)13-14-25(26)29)43-32(38)24-11-9-8-10-12-24/h8-12,15-17,25,27-31,33,37H,4,13-14H2,1-3,5-7H3

InChI Key

BQOJFPTWLOFINV-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
Clavularia inflata	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Aromatic monoterpenoid
Benzoate ester
Bicyclic monoterpenoid
Monoterpenoid
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	3.01	ALOGPS
logP	4.16	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.53	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.66 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	157.09 m³·mol⁻¹	ChemAxon
Polarizability	63.12 Å³	ChemAxon
Number of Rings	3	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]

Showing NP-Card for 1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate (NP0228083)

MOL for NP0228083 (1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

3D MOL for NP0228083 (1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

3D SDF for NP0228083 (1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

3D-SDF for NP0228083 (1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

PDB for NP0228083 (1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

3D PDB for NP0228083 (1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

SMILES for NP0228083 (1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

INCHI for NP0228083 (1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

Structure for NP0228083 (1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

3D Structure for NP0228083 (1-(acetyloxy)-4-[1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)