NP-MRD: Showing NP-Card for (1s,2s,3s,4s,5r,7r,8s,9s,10s)-4-(acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2z)-2-methylbut-2-enoyl]oxy}-8-{[(2r)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]undecan-3-yl (2z)-2-methylbut-2-enoate (NP0231274)

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Record Information

Version

2.0

Created at

2022-09-06 12:03:36 UTC

Updated at

2022-09-06 12:03:36 UTC

NP-MRD ID

NP0231274

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3s,4s,5r,7r,8s,9s,10s)-4-(acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2z)-2-methylbut-2-enoyl]oxy}-8-{[(2r)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]undecan-3-yl (2z)-2-methylbut-2-enoate

Description

(1S,2S,3S,4S,5R,7R,8S,9S,10S)-4-(acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-8-{[(2R)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]Undecan-3-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on (1S,2S,3S,4S,5R,7R,8S,9S,10S)-4-(acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-8-{[(2R)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]Undecan-3-yl (2Z)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062214032D          

 43 44  0  0  1  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309062214032D          

 43 44  0  0  1  0            999 V2000
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   -0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2414   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539   -2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -4.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 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
  8 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 28 36  1  0  0  0  0
  4 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231274

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@H]1[C@H](C[C@@H](O)[C@](C)(OC(C)=O)[C@@H](OC(=O)C(\C)=C/C)[C@@H](O)[C@@H]2O[C@]2(C)[C@H]1OC(=O)C(\C)=C/C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O11/c1-12-17(6)28(36)39-24-21(16(4)5)15-22(34)31(10,42-20(9)33)25(40-29(37)18(7)13-2)23(35)26-32(11,43-26)27(24)41-30(38)19(8)14-3/h13-14,17,21-27,34-35H,4,12,15H2,1-3,5-11H3/b18-13-,19-14-/t17-,21-,22-,23-,24+,25+,26+,27+,31+,32+/m1/s1

> <INCHI_KEY>
ANMVDQONNPKRCK-OSQXLXOOSA-N

> <FORMULA>
C32H48O11

> <MOLECULAR_WEIGHT>
608.725

> <EXACT_MASS>
608.319662366

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.89189185615888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4S,5R,7R,8S,9S,10S)-4-(acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-8-{[(2R)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]undecan-3-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
5.002630639999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.929774546586756

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.943325228317434

> <JCHEM_PKA_STRONGEST_BASIC>
-3.293709516800572

> <JCHEM_POLAR_SURFACE_AREA>
158.19

> <JCHEM_REFRACTIVITY>
156.14000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4S,5R,7R,8S,9S,10S)-4-(acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-8-{[(2R)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]undecan-3-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.503  -1.679   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.184  -4.353   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.194  -6.067   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.711  -6.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.701  -5.155   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.817  -7.894   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.897   1.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   36                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   14                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   26                                                       
CONECT   26   25   24   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   28    4   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,3S,4S,5R,7R,8S,9S,10S)-4-(Acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-8-{[(2R)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]undecan-3-yl (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₂H₄₈O₁₁

Average Mass

608.7250 Da

Monoisotopic Mass

608.31966 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@H]1[C@H](C[C@@H](O)[C@](C)(OC(C)=O)[C@@H](OC(=O)C(\C)=C/C)[C@@H](O)[C@@H]2O[C@]2(C)[C@H]1OC(=O)C(\C)=C/C)C(C)=C

InChI Identifier

InChI=1S/C32H48O11/c1-12-17(6)28(36)39-24-21(16(4)5)15-22(34)31(10,42-20(9)33)25(40-29(37)18(7)13-2)23(35)26-32(11,43-26)27(24)41-30(38)19(8)14-3/h13-14,17,21-27,34-35H,4,12,15H2,1-3,5-11H3/b18-13-,19-14-/t17-,21-,22-,23-,24+,25+,26+,27+,31+,32+/m1/s1

InChI Key

ANMVDQONNPKRCK-OSQXLXOOSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Tetracarboxylic acid or derivatives
Fatty acid ester
Cyclitol or derivatives
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5	ChemAxon
pKa (Strongest Acidic)	12.94	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	158.19 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	156.14 m³·mol⁻¹	ChemAxon
Polarizability	64.89 Å³	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

163041910

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3s,4s,5r,7r,8s,9s,10s)-4-(acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2z)-2-methylbut-2-enoyl]oxy}-8-{[(2r)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]undecan-3-yl (2z)-2-methylbut-2-enoate (NP0231274)

MOL for NP0231274 ((1s,2s,3s,4s,5r,7r,8s,9s,10s)-4-(acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2z)-2-methylbut-2-enoyl]oxy}-8-{[(2r)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]undecan-3-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0231274 ((1s,2s,3s,4s,5r,7r,8s,9s,10s)-4-(acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2z)-2-methylbut-2-enoyl]oxy}-8-{[(2r)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]undecan-3-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0231274 ((1s,2s,3s,4s,5r,7r,8s,9s,10s)-4-(acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2z)-2-methylbut-2-enoyl]oxy}-8-{[(2r)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]undecan-3-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0231274 ((1s,2s,3s,4s,5r,7r,8s,9s,10s)-4-(acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2z)-2-methylbut-2-enoyl]oxy}-8-{[(2r)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]undecan-3-yl (2z)-2-methylbut-2-enoate)

PDB for NP0231274 ((1s,2s,3s,4s,5r,7r,8s,9s,10s)-4-(acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2z)-2-methylbut-2-enoyl]oxy}-8-{[(2r)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]undecan-3-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0231274 ((1s,2s,3s,4s,5r,7r,8s,9s,10s)-4-(acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2z)-2-methylbut-2-enoyl]oxy}-8-{[(2r)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]undecan-3-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0231274 ((1s,2s,3s,4s,5r,7r,8s,9s,10s)-4-(acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2z)-2-methylbut-2-enoyl]oxy}-8-{[(2r)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]undecan-3-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0231274 ((1s,2s,3s,4s,5r,7r,8s,9s,10s)-4-(acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2z)-2-methylbut-2-enoyl]oxy}-8-{[(2r)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]undecan-3-yl (2z)-2-methylbut-2-enoate)

Structure for NP0231274 ((1s,2s,3s,4s,5r,7r,8s,9s,10s)-4-(acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2z)-2-methylbut-2-enoyl]oxy}-8-{[(2r)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]undecan-3-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0231274 ((1s,2s,3s,4s,5r,7r,8s,9s,10s)-4-(acetyloxy)-2,5-dihydroxy-4,10-dimethyl-9-{[(2z)-2-methylbut-2-enoyl]oxy}-8-{[(2r)-2-methylbutanoyl]oxy}-7-(prop-1-en-2-yl)-11-oxabicyclo[8.1.0]undecan-3-yl (2z)-2-methylbut-2-enoate)