NP-MRD: Showing NP-Card for (3s,4s,5r,6s)-4,5-bis(acetyloxy)-6-{[(3s,6r,8s,11r,12s,15s,16r,19s,21r)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-[4-(acetyloxy)phenyl]prop-2-enoate (NP0195588)

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Record Information

Version

2.0

Created at

2022-09-04 13:28:37 UTC

Updated at

2022-09-04 13:28:37 UTC

NP-MRD ID

NP0195588

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4s,5r,6s)-4,5-bis(acetyloxy)-6-{[(3s,6r,8s,11r,12s,15s,16r,19s,21r)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-[4-(acetyloxy)phenyl]prop-2-enoate

Description

(3S,4S,5R,6S)-4,5-bis(acetyloxy)-6-{[(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]Tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2E)-3-[4-(acetyloxy)phenyl]prop-2-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3s,4s,5r,6s)-4,5-bis(acetyloxy)-6-{[(3s,6r,8s,11r,12s,15s,16r,19s,21r)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-[4-(acetyloxy)phenyl]prop-2-enoate is found in Lycopodiella inundata. Based on a literature review very few articles have been published on (3S,4S,5R,6S)-4,5-bis(acetyloxy)-6-{[(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]Tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2E)-3-[4-(acetyloxy)phenyl]prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215282D          

 64 70  0  0  1  0            999 V2000
    3.9709    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7592    1.9305    0.0000 C   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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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  8 63  1  0  0  0  0
 63 64  2  0  0  0  0
  5 64  1  0  0  0  0
M  END

     RDKit          3D

136142  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309042215282D          

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M  END
> <DATABASE_ID>
NP0195588

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3C[C@]4(C)CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@H]23)O[C@@H]2OC[C@H](OC(=O)\C=C\C3=CC=C(OC(C)=O)C=C3)[C@H](OC(C)=O)[C@H]2OC(C)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C52H72O12/c1-30(53)59-36-16-12-34(13-17-36)14-21-44(57)63-38-29-58-47(46(62-33(4)56)45(38)61-32(3)55)64-43-24-27-52(11)40(49(43,7)8)22-25-50(9)28-35-15-19-39-48(5,6)42(60-31(2)54)23-26-51(39,10)37(35)18-20-41(50)52/h12-17,21,37-43,45-47H,18-20,22-29H2,1-11H3/b21-14+/t37-,38-,39-,40-,41-,42-,43-,45-,46+,47-,50-,51+,52-/m0/s1

> <INCHI_KEY>
YDQIPILJJKOWCG-XZUFBIRPSA-N

> <FORMULA>
C52H72O12

> <MOLECULAR_WEIGHT>
889.136

> <EXACT_MASS>
888.502377758

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
101.30314476017197

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5R,6S)-4,5-bis(acetyloxy)-6-{[(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2E)-3-[4-(acetyloxy)phenyl]prop-2-enoate

> <JCHEM_LOGP>
9.140878531999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.054839427534101

> <JCHEM_POLAR_SURFACE_AREA>
149.96

> <JCHEM_REFRACTIVITY>
238.1541

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5R,6S)-4,5-bis(acetyloxy)-6-{[(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2E)-3-[4-(acetyloxy)phenyl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       7.412   0.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.941   1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.598   2.835   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.812   0.287   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.340   0.740   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.211  -0.307   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.740   0.147   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.397   1.648   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.075   2.102   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.417   3.604   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.889   4.058   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.232   5.559   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.018   3.010   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.675   1.509   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.203   1.055   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.861  -0.447   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.990  -1.494   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.647  -2.995   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.175  -3.449   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.047  -2.402   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.425  -2.856   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.768  -4.357   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.897  -3.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.239  -4.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.200  -3.607   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.740  -3.607   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.700  -4.811   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.357  -6.313   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.486  -7.360   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.957  -6.906   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.300  -5.405   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.772  -4.951   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.310  -5.028   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.963  -6.479   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.114  -3.449   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.586  -2.995   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.929  -1.494   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.400  -1.040   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.800  -0.447   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.986  -2.402   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.514  -2.856   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.171  -4.357   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.042  -3.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.970  -6.981   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.582  -6.313   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.812  -7.835   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.453  -7.360   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.982  -6.906   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.639  -5.405   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.833  -4.951   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.338  -6.406   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.321  -5.346   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.461  -1.040   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.590  -2.088   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.062  -1.634   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.191  -2.681   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -7.404  -0.132   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.804   0.461   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -6.276   0.915   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -6.618   2.417   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.090   2.870   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -5.489   3.464   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.526   2.696   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.998   2.242   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   64                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   63                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   58                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   53                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   50                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   49                                             
CONECT   23   22                                                            
CONECT   24   22   25   45                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   42                                                  
CONECT   28   27   29   44                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   27   31   43                                             
CONECT   43   42                                                            
CONECT   44   28   45                                                       
CONECT   45   44   24   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   22   50                                                  
CONECT   50   49   19   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   17   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   53   14   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63    8   64                                                       
CONECT   64   63    5                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

View in JSmol

Synonyms

Value	Source
(3S,4S,5R,6S)-4,5-Bis(acetyloxy)-6-{[(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0,.0,.0,]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2E)-3-[4-(acetyloxy)phenyl]prop-2-enoic acid	Generator

Chemical Formula

C₅₂H₇₂O₁₂

Average Mass

889.1360 Da

Monoisotopic Mass

888.50238 Da

IUPAC Name

(3S,4S,5R,6S)-4,5-bis(acetyloxy)-6-{[(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2E)-3-[4-(acetyloxy)phenyl]prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3C[C@]4(C)CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@H]23)O[C@@H]2OC[C@H](OC(=O)\C=C\C3=CC=C(OC(C)=O)C=C3)[C@H](OC(C)=O)[C@H]2OC(C)=O)C1(C)C

InChI Identifier

InChI=1S/C52H72O12/c1-30(53)59-36-16-12-34(13-17-36)14-21-44(57)63-38-29-58-47(46(62-33(4)56)45(38)61-32(3)55)64-43-24-27-52(11)40(49(43,7)8)22-25-50(9)28-35-15-19-39-48(5,6)42(60-31(2)54)23-26-51(39,10)37(35)18-20-41(50)52/h12-17,21,37-43,45-47H,18-20,22-29H2,1-11H3/b21-14+/t37-,38-,39-,40-,41-,42-,43-,45-,46+,47-,50-,51+,52-/m0/s1

InChI Key

YDQIPILJJKOWCG-XZUFBIRPSA-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
Lycopodiella inundata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Pentacarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Phenol ester
Phenoxy compound
Styrene
Fatty acid ester
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Oxane
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	9.14	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	149.96 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	238.15 m³·mol⁻¹	ChemAxon
Polarizability	101.3 Å³	ChemAxon
Number of Rings	7	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

163186103

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4s,5r,6s)-4,5-bis(acetyloxy)-6-{[(3s,6r,8s,11r,12s,15s,16r,19s,21r)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-[4-(acetyloxy)phenyl]prop-2-enoate (NP0195588)

MOL for NP0195588 ((3s,4s,5r,6s)-4,5-bis(acetyloxy)-6-{[(3s,6r,8s,11r,12s,15s,16r,19s,21r)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-[4-(acetyloxy)phenyl]prop-2-enoate)

3D MOL for NP0195588 ((3s,4s,5r,6s)-4,5-bis(acetyloxy)-6-{[(3s,6r,8s,11r,12s,15s,16r,19s,21r)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-[4-(acetyloxy)phenyl]prop-2-enoate)

3D SDF for NP0195588 ((3s,4s,5r,6s)-4,5-bis(acetyloxy)-6-{[(3s,6r,8s,11r,12s,15s,16r,19s,21r)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-[4-(acetyloxy)phenyl]prop-2-enoate)

3D-SDF for NP0195588 ((3s,4s,5r,6s)-4,5-bis(acetyloxy)-6-{[(3s,6r,8s,11r,12s,15s,16r,19s,21r)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-[4-(acetyloxy)phenyl]prop-2-enoate)

PDB for NP0195588 ((3s,4s,5r,6s)-4,5-bis(acetyloxy)-6-{[(3s,6r,8s,11r,12s,15s,16r,19s,21r)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-[4-(acetyloxy)phenyl]prop-2-enoate)

3D PDB for NP0195588 ((3s,4s,5r,6s)-4,5-bis(acetyloxy)-6-{[(3s,6r,8s,11r,12s,15s,16r,19s,21r)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-[4-(acetyloxy)phenyl]prop-2-enoate)

SMILES for NP0195588 ((3s,4s,5r,6s)-4,5-bis(acetyloxy)-6-{[(3s,6r,8s,11r,12s,15s,16r,19s,21r)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-[4-(acetyloxy)phenyl]prop-2-enoate)

INCHI for NP0195588 ((3s,4s,5r,6s)-4,5-bis(acetyloxy)-6-{[(3s,6r,8s,11r,12s,15s,16r,19s,21r)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-[4-(acetyloxy)phenyl]prop-2-enoate)

Structure for NP0195588 ((3s,4s,5r,6s)-4,5-bis(acetyloxy)-6-{[(3s,6r,8s,11r,12s,15s,16r,19s,21r)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-[4-(acetyloxy)phenyl]prop-2-enoate)

3D Structure for NP0195588 ((3s,4s,5r,6s)-4,5-bis(acetyloxy)-6-{[(3s,6r,8s,11r,12s,15s,16r,19s,21r)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-[4-(acetyloxy)phenyl]prop-2-enoate)