NP-MRD: Showing NP-Card for (S)-MTPA ester 4a (NP0333609)

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Record Information

Version

2.0

Created at

2024-07-16 01:50:27 UTC

Updated at

2024-11-01 00:36:46 UTC

NP-MRD ID

NP0333609

Natural Product DOI

https://doi.org/10.57994/3088

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(S)-MTPA ester 4a

Description

(S)-MTPA ester 4a belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Based on a literature review very few articles have been published on (S)-MTPA ester 4a.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03302304242D          

 45 47  0  0  1  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.7145    1.2375    0.0000 C   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
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   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
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -1.4586    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -2.5855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.3164    0.0000 C   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   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  6  0  0  0
 24 25  1  0  0  0  0
 19 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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 18 32  2  0  0  0  0
 33 16  1  0  0  0  0
 33 34  1  6  0  0  0
 35 33  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 12  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  6  0  0  0
 44 42  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END


  Mrv2104 03302304242D          

 45 47  0  0  1  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.7145    1.2375    0.0000 C   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
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   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
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -1.4586    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -2.5855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.3164    0.0000 C   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   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  6  0  0  0
 24 25  1  0  0  0  0
 19 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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 18 32  2  0  0  0  0
 33 16  1  0  0  0  0
 33 34  1  6  0  0  0
 35 33  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 12  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  6  0  0  0
 44 42  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0333609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(\C=C\C=C\C=C(/C)C(=O)OC)[C@@H](C)[C@H](OC(=O)[C@@](OC)(C2=CC=CC=C2)C(F)(F)F)[C@@H](O)[C@@]2([H])[C@H](O)[C@@H](C)C[C@@H](C)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H41F3O7/c1-18(29(38)40-5)13-9-7-12-16-23-21(4)28(27(37)25-24(23)19(2)17-20(3)26(25)36)42-30(39)31(41-6,32(33,34)35)22-14-10-8-11-15-22/h7-16,19-21,23-28,36-37H,17H2,1-6H3/b9-7+,16-12+,18-13+/t19-,20+,21-,23+,24-,25-,26-,27+,28+,31+/m1/s1

> <INCHI_KEY>
VYFKUHFIULBXPB-ARZKCAHXSA-N

> <FORMULA>
C32H41F3O7

> <MOLECULAR_WEIGHT>
594.668

> <EXACT_MASS>
594.280438149

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.11653078588756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E,4E,6E)-7-[(1R,2R,3S,4S,4aR,5R,6S,8R,8aR)-4,5-dihydroxy-2,6,8-trimethyl-3-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}-decahydronaphthalen-1-yl]-2-methylhepta-2,4,6-trienoate

> <JCHEM_LOGP>
5.872430972666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.772335373575642

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.763210417347226

> <JCHEM_PKA_STRONGEST_BASIC>
-2.970327179545868

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
153.76980000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4E,6E)-7-[(1R,2R,3S,4S,4aR,5R,6S,8R,8aR)-4,5-dihydroxy-2,6,8-trimethyl-3-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}-decahydronaphthalen-1-yl]-2-methylhepta-2,4,6-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-23         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.771  -4.056   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0      -5.541  -2.723   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0      -6.105  -4.826   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -3.437  -3.286   0.000  0.00  0.00           F+0
HETATM   24  O   UNK     0      -3.231  -6.724   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.001  -8.057   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001  -0.770   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  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   37                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20   24   26                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   19   25                                                       
CONECT   25   24                                                            
CONECT   26   19   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   18                                                            
CONECT   33   16   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   44                                             
CONECT   36   35                                                            
CONECT   37   35   12   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   35   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₁F₃O₇

Average Mass

594.6680 Da

Monoisotopic Mass

594.28044 Da

IUPAC Name

methyl (2E,4E,6E)-7-[(1R,2R,3S,4S,4aR,5R,6S,8R,8aR)-4,5-dihydroxy-2,6,8-trimethyl-3-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}-decahydronaphthalen-1-yl]-2-methylhepta-2,4,6-trienoate

Traditional Name

methyl (2E,4E,6E)-7-[(1R,2R,3S,4S,4aR,5R,6S,8R,8aR)-4,5-dihydroxy-2,6,8-trimethyl-3-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}-decahydronaphthalen-1-yl]-2-methylhepta-2,4,6-trienoate

CAS Registry Number

Not Available

SMILES

[H][C@]1(\C=C\C=C\C=C(/C)C(=O)OC)[C@@H](C)[C@H](OC(=O)[C@@](OC)(C2=CC=CC=C2)C(F)(F)F)[C@@H](O)[C@@]2([H])[C@H](O)[C@@H](C)C[C@@H](C)[C@]12[H]

InChI Identifier

InChI=1S/C32H41F3O7/c1-18(29(38)40-5)13-9-7-12-16-23-21(4)28(27(37)25-24(23)19(2)17-20(3)26(25)36)42-30(39)31(41-6,32(33,34)35)22-14-10-8-11-15-22/h7-16,19-21,23-28,36-37H,17H2,1-6H3/b9-7+,16-12+,18-13+/t19-,20+,21-,23+,24-,25-,26-,27+,28+,31+/m1/s1

InChI Key

VYFKUHFIULBXPB-ARZKCAHXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	urabe@pu-toyama.ac.jp	Toyama Prefectural University	Daisuke Urabe	2024-07-16	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.87	ChemAxon
pKa (Strongest Acidic)	13.76	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	153.77 m³·mol⁻¹	ChemAxon
Polarizability	62.12 Å³	ChemAxon
Number of Rings	3	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

Not Available

Showing NP-Card for (S)-MTPA ester 4a (NP0333609)

MOL for NP0333609 ((S)-MTPA ester 4a)

3D MOL for NP0333609 ((S)-MTPA ester 4a)

3D SDF for NP0333609 ((S)-MTPA ester 4a)

3D-SDF for NP0333609 ((S)-MTPA ester 4a)

PDB for NP0333609 ((S)-MTPA ester 4a)

3D PDB for NP0333609 ((S)-MTPA ester 4a)

SMILES for NP0333609 ((S)-MTPA ester 4a)

INCHI for NP0333609 ((S)-MTPA ester 4a)

Structure for NP0333609 ((S)-MTPA ester 4a)

3D Structure for NP0333609 ((S)-MTPA ester 4a)