NP-MRD: Showing NP-Card for [6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl benzoate (NP0212499)

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Record Information

Version

2.0

Created at

2022-09-05 11:11:16 UTC

Updated at

2022-09-05 11:11:16 UTC

NP-MRD ID

NP0212499

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl benzoate

Description

[6-(Acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-5-yl]methyl benzoate belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. [6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl benzoate is found in Taxus wallichiana. [6-(Acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-5-yl]methyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514032D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004171514032D          

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    4.8090   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112   -1.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310   -1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218   -2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -2.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -2.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -2.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -3.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -4.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -4.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -3.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -2.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -2.2577    0.0000 O   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  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  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  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 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  1  0  0  0  0
 29 30  2  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
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212499

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC(O)C2(C)C(C(O)C3(CC(O)C(C)=C3C(O)C2O)C(C)(C)O)C1(O)COC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O11/c1-14-17(31)12-28(26(3,4)37)20(14)21(33)23(34)27(5)18(32)11-19(40-15(2)30)29(38,22(27)24(28)35)13-39-25(36)16-9-7-6-8-10-16/h6-10,17-19,21-24,31-35,37-38H,11-13H2,1-5H3

> <INCHI_KEY>
WVGVQHCFWBAJDM-UHFFFAOYSA-N

> <FORMULA>
C29H40O11

> <MOLECULAR_WEIGHT>
564.628

> <EXACT_MASS>
564.257062108

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.23228145657916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-5-yl]methyl benzoate

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-1.5664863406666651

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.285582165711517

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.59128971667917

> <JCHEM_PKA_STRONGEST_BASIC>
-2.951705736755711

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
140.7504

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2H,3H,4H,4aH,6H,7H,8H,9H,10H-cyclohexa[f]azulen-5-yl]methyl benzoate

> <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      -1.822  -2.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.496  -3.688   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.637  -4.723   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.030  -4.159   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.111  -3.124   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.785  -1.619   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.926  -0.584   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.600   0.921   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.392  -1.054   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.955   0.422   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.366   0.139   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.713   1.534   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.906   0.122   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.589   1.502   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.852  -1.093   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.387  -0.972   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.192   0.341   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.977  -2.395   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.474  -2.754   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.806  -3.395   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.493  -2.590   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.098  -3.243   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.081  -4.783   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.718  -2.559   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.577  -3.594   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.572  -4.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.158  -5.076   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.666  -5.454   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.247  -6.936   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.321  -8.040   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.246  -7.314   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.665  -8.796   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.158  -9.175   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.232  -8.071   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.813  -6.589   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.320  -6.211   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.406  -4.128   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.320  -5.666   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.433  -5.321   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.944  -4.214   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   24                                             
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15   22   37                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    9   25                                                  
CONECT   25   24    5   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   21   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
[6-(Acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2H,3H,3ah,4H,4ah,5H,6H,7H,8H,8ah,9H,10H-cyclohexa[F]azulen-5-yl]methyl benzoic acid	Generator

Chemical Formula

C₂₉H₄₀O₁₁

Average Mass

564.6280 Da

Monoisotopic Mass

564.25706 Da

IUPAC Name

[6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-5-yl]methyl benzoate

Traditional Name

[6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2H,3H,4H,4aH,6H,7H,8H,9H,10H-cyclohexa[f]azulen-5-yl]methyl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC(O)C2(C)C(C(O)C3(CC(O)C(C)=C3C(O)C2O)C(C)(C)O)C1(O)COC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C29H40O11/c1-14-17(31)12-28(26(3,4)37)20(14)21(33)23(34)27(5)18(32)11-19(40-15(2)30)29(38,22(27)24(28)35)13-39-25(36)16-9-7-6-8-10-16/h6-10,17-19,21-24,31-35,37-38H,11-13H2,1-5H3

InChI Key

WVGVQHCFWBAJDM-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
Taxus wallichiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

11(15->1)-abeotaxane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Cyclitol or derivatives
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.31	ALOGPS
logP	-1.6	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.59	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.75 m³·mol⁻¹	ChemAxon
Polarizability	58.23 Å³	ChemAxon
Number of Rings	4	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

73107664

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl benzoate (NP0212499)

MOL for NP0212499 ([6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl benzoate)

3D MOL for NP0212499 ([6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl benzoate)

3D SDF for NP0212499 ([6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl benzoate)

3D-SDF for NP0212499 ([6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl benzoate)

PDB for NP0212499 ([6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl benzoate)

3D PDB for NP0212499 ([6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl benzoate)

SMILES for NP0212499 ([6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl benzoate)

INCHI for NP0212499 ([6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl benzoate)

Structure for NP0212499 ([6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl benzoate)

3D Structure for NP0212499 ([6-(acetyloxy)-2,4,5,8,9,10-hexahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl benzoate)