NP-MRD: Showing NP-Card for [(5as,6r,7ar,8s,9r,11as,11bs,12s)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate (NP0293909)

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Record Information

Version

2.0

Created at

2022-09-10 02:10:57 UTC

Updated at

2022-09-10 02:10:57 UTC

NP-MRD ID

NP0293909

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

[(5AS,6R,7aR,8S,9R,11aS,11bS,12S)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-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. [(5as,6r,7ar,8s,9r,11as,11bs,12s)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate is found in Penicillium griseofulvum. Based on a literature review very few articles have been published on [(5aS,6R,7aR,8S,9R,11aS,11bS,12S)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102204102D          

 42 46  0  0  1  0            999 V2000
   -2.7577   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102204102D          

 42 46  0  0  1  0            999 V2000
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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  2  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 C   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  2  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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 42 41  1  6  0  0  0
 15 42  1  0  0  0  0
  6 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293909

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=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=CC=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O10/c1-17(33)38-16-31(5)23-15-25(40-19(3)35)32(6)28(30(23,4)13-12-24(31)39-18(2)34)27(36)26-22(42-32)14-21(41-29(26)37)20-10-8-7-9-11-20/h7-11,14,23-25,27-28,36H,12-13,15-16H2,1-6H3/t23-,24-,25-,27-,28-,30+,31-,32-/m1/s1

> <INCHI_KEY>
QHPKCPGUVVWHPW-AKDTYLQGSA-N

> <FORMULA>
C32H38O10

> <MOLECULAR_WEIGHT>
582.646

> <EXACT_MASS>
582.246497424

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.87694676833695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.1240158329999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.83904125888407

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3066033533641077

> <JCHEM_POLAR_SURFACE_AREA>
134.66

> <JCHEM_REFRACTIVITY>
150.0187

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.148  -1.631   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.599  -3.070   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.570  -4.265   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.078  -3.313   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.529  -4.752   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.008  -4.996   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.032  -3.456   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.512  -6.451   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.024  -6.742   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.529  -8.197   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.520  -9.361   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.041  -8.488   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.504  -7.615   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.008  -7.324   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.512  -5.869   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.520  -7.033   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.024  -5.578   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.033  -6.742   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.529  -8.197   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.545  -6.451   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.049  -4.996   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.561  -4.705   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.569  -5.869   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.082  -5.578   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.586  -4.123   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.098  -3.832   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.106  -4.996   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.602  -6.451   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.090  -6.742   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.065  -7.324   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.553  -7.615   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.049  -9.070   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.041  -3.832   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.529  -4.123   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.033  -2.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.520  -2.959   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.024  -1.503   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.016  -0.339   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.504  -0.630   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.520   1.116   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.008  -3.250   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.504  -4.705   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   42                                             
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   42                                             
CONECT   16   15                                                            
CONECT   17   15   18   34                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   31                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   23   31                                                       
CONECT   31   30   20   32                                                  
CONECT   32   31                                                            
CONECT   33   21   34                                                       
CONECT   34   33   17   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42                                                       
CONECT   42   41   15    6                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
[(5AS,6R,7ar,8S,9R,11as,11BS,12S)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl acetic acid	Generator

Chemical Formula

C₃₂H₃₈O₁₀

Average Mass

582.6460 Da

Monoisotopic Mass

582.24650 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=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=CC=C1)OC(C)=O

InChI Identifier

InChI=1S/C32H38O10/c1-17(33)38-16-31(5)23-15-25(40-19(3)35)32(6)28(30(23,4)13-12-24(31)39-18(2)34)27(36)26-22(42-32)14-21(41-29(26)37)20-10-8-7-9-11-20/h7-11,14,23-25,27-28,36H,12-13,15-16H2,1-6H3/t23-,24-,25-,27-,28-,30+,31-,32-/m1/s1

InChI Key

QHPKCPGUVVWHPW-AKDTYLQGSA-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
Penicillium griseofulvum	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
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	2.12	ChemAxon
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	-3.3	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	8	ChemAxon
Refractivity	150.02 m³·mol⁻¹	ChemAxon
Polarizability	61.88 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

163189085

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(5as,6r,7ar,8s,9r,11as,11bs,12s)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate (NP0293909)

MOL for NP0293909 ([(5as,6r,7ar,8s,9r,11as,11bs,12s)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

3D MOL for NP0293909 ([(5as,6r,7ar,8s,9r,11as,11bs,12s)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

3D SDF for NP0293909 ([(5as,6r,7ar,8s,9r,11as,11bs,12s)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

3D-SDF for NP0293909 ([(5as,6r,7ar,8s,9r,11as,11bs,12s)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

PDB for NP0293909 ([(5as,6r,7ar,8s,9r,11as,11bs,12s)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

3D PDB for NP0293909 ([(5as,6r,7ar,8s,9r,11as,11bs,12s)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

SMILES for NP0293909 ([(5as,6r,7ar,8s,9r,11as,11bs,12s)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

INCHI for NP0293909 ([(5as,6r,7ar,8s,9r,11as,11bs,12s)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

Structure for NP0293909 ([(5as,6r,7ar,8s,9r,11as,11bs,12s)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)

3D Structure for NP0293909 ([(5as,6r,7ar,8s,9r,11as,11bs,12s)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate)