NP-MRD: Showing NP-Card for [6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate (NP0317812)

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Record Information

Version

2.0

Created at

2022-09-11 17:54:27 UTC

Updated at

2022-09-11 17:54:27 UTC

NP-MRD ID

NP0317812

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate

Description

[6,9-Bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl acetate belongs to the class of organic compounds known as 1-hydroxysteroids. These are steroids carrying a hydroxyl group at the 1-position of the steroid backbone. [6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate is found in Aspergillus fumigatus. [6,9-Bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl acetate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161523382D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004161523382D          

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    0.5570   -5.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -3.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -3.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -0.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -3.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337   -3.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1139   -2.2184    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 11 27  1  0  0  0  0
 20 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 32  1  0  0  0  0
 31 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
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1(C)C(CCC2(C)C1CC(OC(C)=O)C1(C)OC3=C(C(O)C21)C(=O)OC(=C3)C1=CC=CN=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3

> <INCHI_KEY>
PMMQOFWSZRQWEV-UHFFFAOYSA-N

> <FORMULA>
C31H37NO10

> <MOLECULAR_WEIGHT>
583.634

> <EXACT_MASS>
583.241746395

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
61.69823491608906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl acetate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
0.9063434059999995

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.839017422883696

> <JCHEM_PKA_STRONGEST_BASIC>
4.206336732053929

> <JCHEM_POLAR_SURFACE_AREA>
147.54999999999998

> <JCHEM_REFRACTIVITY>
147.86180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -9.149  -8.379   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.600  -6.940   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.571  -5.745   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -7.079  -6.697   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.530  -5.258   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.009  -5.014   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.033  -6.554   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.513  -3.559   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.505  -2.395   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.993  -2.686   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.489  -4.141   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.481  -2.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.497  -5.305   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.993  -6.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.481  -7.051   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.977  -8.507   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.536  -8.798   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.544  -7.633   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.040 -10.253   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.472  -5.887   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.032  -7.342   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.040  -6.178   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.048  -5.014   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.544  -3.559   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.032  -3.268   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.472  -1.813   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.977  -4.432   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.552  -2.395   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.048  -0.940   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.064  -2.686   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.568  -4.141   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.560  -5.305   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.081  -4.432   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.089  -3.268   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.601  -3.559   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.105  -5.014   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       8.097  -6.178   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       6.585  -5.887   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.026  -3.268   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.034  -4.432   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.530  -5.887   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.546  -4.141   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                                                       
CONECT    6    5    7    8   13                                             
CONECT    7    6                                                            
CONECT    8    6    9   39                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   27                                             
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   22   27                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   11   20                                                  
CONECT   28   24   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   23                                                       
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39    8   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
[6,9-Bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl acetic acid	Generator

Chemical Formula

C₃₁H₃₇NO₁₀

Average Mass

583.6340 Da

Monoisotopic Mass

583.24175 Da

IUPAC Name

[6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl acetate

Traditional Name

[6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1(C)C(CCC2(C)C1CC(OC(C)=O)C1(C)OC3=C(C(O)C21)C(=O)OC(=C3)C1=CC=CN=C1)OC(C)=O

InChI Identifier

InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3

InChI Key

PMMQOFWSZRQWEV-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
Aspergillus fumigatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxysteroids. These are steroids carrying a hydroxyl group at the 1-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

1-hydroxysteroids

Alternative Parents

Substituents

1-hydroxysteroid
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Alkyl aryl ether
Pyranone
Pyran
Pyridine
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Lactone
Azacycle
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
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	3.14	ALOGPS
logP	0.91	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	4.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	147.55 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.86 m³·mol⁻¹	ChemAxon
Polarizability	61.7 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

10325960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate (NP0317812)

MOL for NP0317812 ([6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

3D MOL for NP0317812 ([6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

3D SDF for NP0317812 ([6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

3D-SDF for NP0317812 ([6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

PDB for NP0317812 ([6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

3D PDB for NP0317812 ([6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

SMILES for NP0317812 ([6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

INCHI for NP0317812 ([6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

Structure for NP0317812 ([6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

3D Structure for NP0317812 ([6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)