NP-MRD: Showing NP-Card for [3,4,5-tris(acetyloxy)-6-({6-[4,7-bis(acetyloxy)-9b-formyl-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate (NP0200683)

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Record Information

Version

2.0

Created at

2022-09-04 19:34:29 UTC

Updated at

2022-09-04 19:34:29 UTC

NP-MRD ID

NP0200683

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,4,5-tris(acetyloxy)-6-({6-[4,7-bis(acetyloxy)-9b-formyl-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate

Description

[3,4,5-Tris(acetyloxy)-6-({6-[5,9-bis(acetyloxy)-1-formyl-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. [3,4,5-tris(acetyloxy)-6-({6-[4,7-bis(acetyloxy)-9b-formyl-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate is found in Momordica charantia. [3,4,5-Tris(acetyloxy)-6-({6-[5,9-bis(acetyloxy)-1-formyl-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191513362D          

 64 68  0  0  0  0            999 V2000
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   -5.4589   -1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525   -1.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  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  1  0  0  0  0
  7  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  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
  6 24  1  0  0  0  0
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 61 62  1  0  0  0  0
 58 63  1  0  0  0  0
 63 64  2  0  0  0  0
M  END

     RDKit          3D

132136  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0200683

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(=O)C(C)=C)C1CCC2(C)C3C(OC(C)=O)C=C4C(CCC(OC(C)=O)C4(C)C)C3(CCC12C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H68O16/c1-24(2)39(56)35(63-44-42(62-31(9)55)41(61-30(8)54)40(60-29(7)53)37(64-44)22-57-26(4)50)20-25(3)32-16-17-47(13)43-36(58-27(5)51)21-34-33(48(43,23-49)19-18-46(32,47)12)14-15-38(45(34,10)11)59-28(6)52/h21,23,25,32-33,35-38,40-44H,1,14-20,22H2,2-13H3

> <INCHI_KEY>
VGWRISXHEOSJIZ-UHFFFAOYSA-N

> <FORMULA>
C48H68O16

> <MOLECULAR_WEIGHT>
901.056

> <EXACT_MASS>
900.45073611

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
96.25707441181892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,5-tris(acetyloxy)-6-({6-[5,9-bis(acetyloxy)-1-formyl-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
5.026050560000002

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.079272554154419

> <JCHEM_POLAR_SURFACE_AREA>
210.39999999999998

> <JCHEM_REFRACTIVITY>
225.47680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-tris(acetyloxy)-6-({6-[5,9-bis(acetyloxy)-1-formyl-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -5.033   0.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.139  -1.573   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.610  -0.568   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -10.190  -1.995   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.245  -3.211   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.825  -4.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.880  -5.853   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.354  -5.642   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.409  -6.858   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.884  -6.647   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.989  -8.284   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.351  -4.848   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -11.931  -6.274   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -10.986  -7.490   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.460  -7.279   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -11.566  -8.916   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.296  -3.632   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -13.821  -3.843   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -14.402  -5.269   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -15.927  -5.480   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -13.456  -6.485   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.715  -2.205   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -12.661  -0.990   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -14.186  -1.200   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -14.766  -2.627   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -15.131   0.016   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.504   1.069   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.978   1.280   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.449   2.285   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.974   2.074   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.869   3.711   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.559  -6.874   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.036  -8.322   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.480  -8.593   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.029  -9.499   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.960  -2.978   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.475  -3.249   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.436  -1.529   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19    6   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    4   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    2   35   61                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   61                                             
CONECT   38   37                                                            
CONECT   39   37   40   58                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46   48   58                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   50   46   56   57                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   47   39   59   63                                             
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   34   37   62                                             
CONECT   62   61                                                            
CONECT   63   58   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

View in JSmol

Synonyms

Value	Source
[3,4,5-Tris(acetyloxy)-6-({6-[5,9-bis(acetyloxy)-1-formyl-6,6,11,15-tetramethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetic acid	Generator
[3,4,5-Tris(acetyloxy)-6-({6-[5,9-bis(acetyloxy)-1-formyl-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₄₈H₆₈O₁₆

Average Mass

901.0560 Da

Monoisotopic Mass

900.45074 Da

IUPAC Name

[3,4,5-tris(acetyloxy)-6-({6-[5,9-bis(acetyloxy)-1-formyl-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate

Traditional Name

[3,4,5-tris(acetyloxy)-6-({6-[5,9-bis(acetyloxy)-1-formyl-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(CC(OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(=O)C(C)=C)C1CCC2(C)C3C(OC(C)=O)C=C4C(CCC(OC(C)=O)C4(C)C)C3(CCC12C)C=O

InChI Identifier

InChI=1S/C48H68O16/c1-24(2)39(56)35(63-44-42(62-31(9)55)41(61-30(8)54)40(60-29(7)53)37(64-44)22-57-26(4)50)20-25(3)32-16-17-47(13)43-36(58-27(5)51)21-34-33(48(43,23-49)19-18-46(32,47)12)14-15-38(45(34,10)11)59-28(6)52/h21,23,25,32-33,35-38,40-44H,1,14-20,22H2,2-13H3

InChI Key

VGWRISXHEOSJIZ-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
Momordica charantia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Diterpenoid
Pentacarboxylic acid or derivatives
Ketal
Oxane
Meta-dioxolane
Cyclic alcohol
Heteroaromatic compound
Furan
Methyl ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Carbonyl group
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	3.42	ALOGPS
logP	5.03	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	210.4 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	225.48 m³·mol⁻¹	ChemAxon
Polarizability	96.26 Å³	ChemAxon
Number of Rings	5	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 [3,4,5-tris(acetyloxy)-6-({6-[4,7-bis(acetyloxy)-9b-formyl-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate (NP0200683)

MOL for NP0200683 ([3,4,5-tris(acetyloxy)-6-({6-[4,7-bis(acetyloxy)-9b-formyl-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate)

3D MOL for NP0200683 ([3,4,5-tris(acetyloxy)-6-({6-[4,7-bis(acetyloxy)-9b-formyl-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate)

3D SDF for NP0200683 ([3,4,5-tris(acetyloxy)-6-({6-[4,7-bis(acetyloxy)-9b-formyl-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate)

3D-SDF for NP0200683 ([3,4,5-tris(acetyloxy)-6-({6-[4,7-bis(acetyloxy)-9b-formyl-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate)

PDB for NP0200683 ([3,4,5-tris(acetyloxy)-6-({6-[4,7-bis(acetyloxy)-9b-formyl-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate)

3D PDB for NP0200683 ([3,4,5-tris(acetyloxy)-6-({6-[4,7-bis(acetyloxy)-9b-formyl-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate)

SMILES for NP0200683 ([3,4,5-tris(acetyloxy)-6-({6-[4,7-bis(acetyloxy)-9b-formyl-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate)

INCHI for NP0200683 ([3,4,5-tris(acetyloxy)-6-({6-[4,7-bis(acetyloxy)-9b-formyl-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate)

Structure for NP0200683 ([3,4,5-tris(acetyloxy)-6-({6-[4,7-bis(acetyloxy)-9b-formyl-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate)

3D Structure for NP0200683 ([3,4,5-tris(acetyloxy)-6-({6-[4,7-bis(acetyloxy)-9b-formyl-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxohept-1-en-4-yl}oxy)oxan-2-yl]methyl acetate)