NP-MRD: Showing NP-Card for [(5as,6s,7ar,8r,9s,11as,11bs,12r)-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 propanoate (NP0325408)

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Record Information

Version

2.0

Created at

2022-09-12 06:08:56 UTC

Updated at

2022-09-12 06:08:56 UTC

NP-MRD ID

NP0325408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(5as,6s,7ar,8r,9s,11as,11bs,12r)-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 propanoate

Description

CHEMBL2375696 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. [(5as,6s,7ar,8r,9s,11as,11bs,12r)-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 propanoate is found in Aspergillus fumigatus. Based on a literature review very few articles have been published on CHEMBL2375696.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122208082D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309122208082D          

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    1.3502   -3.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -2.9882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1604   -3.6118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8903   -4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4811   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511   -3.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -3.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -4.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -2.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -2.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1604   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -1.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6203   -0.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -2.5204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  2  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
 43 42  1  6  0  0  0
 16 43  1  0  0  0  0
  7 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)[C@@]1(C)OC3=C([C@H](O)[C@H]21)C(=O)OC(=C3)C1=CC=CN=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO10/c1-7-25(36)39-16-31(5)22-14-24(41-18(3)35)32(6)28(30(22,4)11-10-23(31)40-17(2)34)27(37)26-21(43-32)13-20(42-29(26)38)19-9-8-12-33-15-19/h8-9,12-13,15,22-24,27-28,37H,7,10-11,14,16H2,1-6H3/t22-,23+,24+,27+,28-,30+,31+,32-/m1/s1

> <INCHI_KEY>
HQJYCJFUVSNJFK-NIGCWPKYSA-N

> <FORMULA>
C32H39NO10

> <MOLECULAR_WEIGHT>
597.661

> <EXACT_MASS>
597.25739646

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
63.71888502377597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-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 propanoate

> <JCHEM_LOGP>
1.6068792529999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.839017422883689

> <JCHEM_PKA_STRONGEST_BASIC>
4.206336732053713

> <JCHEM_POLAR_SURFACE_AREA>
147.55

> <JCHEM_REFRACTIVITY>
152.4887

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-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 propanoate

> <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      -6.668  -1.387   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.148  -1.631   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.599  -3.070   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.570  -4.265   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -3.078  -3.313   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.529  -4.752   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.008  -4.996   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.032  -3.456   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.512  -6.451   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.024  -6.742   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.529  -8.197   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.520  -9.361   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.041  -8.488   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.504  -7.615   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.008  -7.324   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.512  -5.869   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.520  -7.033   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.024  -5.578   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.033  -6.742   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.529  -8.197   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.545  -6.451   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.049  -4.996   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.561  -4.705   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.569  -5.869   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.082  -5.578   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.586  -4.123   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.098  -3.832   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.106  -4.996   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      12.602  -6.451   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      11.090  -6.742   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.065  -7.324   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.553  -7.615   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.049  -9.070   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.041  -3.832   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.529  -4.123   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.033  -2.668   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.520  -2.959   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.024  -1.503   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.016  -0.339   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.504  -0.630   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.520   1.116   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.008  -3.250   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.504  -4.705   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   43                                             
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   43                                             
CONECT   17   16                                                            
CONECT   18   16   19   35                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   32                                                  
CONECT   22   21   23   34                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   24   32                                                       
CONECT   32   31   21   33                                                  
CONECT   33   32                                                            
CONECT   34   22   35                                                       
CONECT   35   34   18   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43                                                       
CONECT   43   42   16    7                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₉NO₁₀

Average Mass

597.6610 Da

Monoisotopic Mass

597.25740 Da

IUPAC Name

[(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-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 propanoate

Traditional Name

[(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-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 propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)[C@@]1(C)OC3=C([C@H](O)[C@H]21)C(=O)OC(=C3)C1=CC=CN=C1)OC(C)=O

InChI Identifier

InChI=1S/C32H39NO10/c1-7-25(36)39-16-31(5)22-14-24(41-18(3)35)32(6)28(30(22,4)11-10-23(31)40-17(2)34)27(37)26-21(43-32)13-20(42-29(26)38)19-9-8-12-33-15-19/h8-9,12-13,15,22-24,27-28,37H,7,10-11,14,16H2,1-6H3/t22-,23+,24+,27+,28-,30+,31+,32-/m1/s1

InChI Key

HQJYCJFUVSNJFK-NIGCWPKYSA-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	1.61	ChemAxon
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	9	ChemAxon
Refractivity	152.49 m³·mol⁻¹	ChemAxon
Polarizability	63.72 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

30811601

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73348800

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(5as,6s,7ar,8r,9s,11as,11bs,12r)-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 propanoate (NP0325408)

MOL for NP0325408 ([(5as,6s,7ar,8r,9s,11as,11bs,12r)-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 propanoate)

3D MOL for NP0325408 ([(5as,6s,7ar,8r,9s,11as,11bs,12r)-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 propanoate)

3D SDF for NP0325408 ([(5as,6s,7ar,8r,9s,11as,11bs,12r)-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 propanoate)

3D-SDF for NP0325408 ([(5as,6s,7ar,8r,9s,11as,11bs,12r)-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 propanoate)

PDB for NP0325408 ([(5as,6s,7ar,8r,9s,11as,11bs,12r)-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 propanoate)

3D PDB for NP0325408 ([(5as,6s,7ar,8r,9s,11as,11bs,12r)-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 propanoate)

SMILES for NP0325408 ([(5as,6s,7ar,8r,9s,11as,11bs,12r)-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 propanoate)

INCHI for NP0325408 ([(5as,6s,7ar,8r,9s,11as,11bs,12r)-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 propanoate)

Structure for NP0325408 ([(5as,6s,7ar,8r,9s,11as,11bs,12r)-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 propanoate)

3D Structure for NP0325408 ([(5as,6s,7ar,8r,9s,11as,11bs,12r)-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 propanoate)