NP-MRD: Showing NP-Card for (2r,3s,4z,6z,8z,10z,12z,14r,15r,16r,18r,22s,24s,26s,27r)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid (NP0328496)

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Record Information

Version

2.0

Created at

2022-09-12 12:01:00 UTC

Updated at

2022-09-12 12:01:00 UTC

NP-MRD ID

NP0328496

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4z,6z,8z,10z,12z,14r,15r,16r,18r,22s,24s,26s,27r)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid

Description

Strevertene C belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on Strevertene C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122214012D          

 42 42  0  0  1  0            999 V2000
    4.3755    5.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    4.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    4.0967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4809    4.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596    3.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    4.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    3.2929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4725    3.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    2.7096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1865    3.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804    2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    1.2323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0572    1.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529   -0.4073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0572   -0.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804   -1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415   -1.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -2.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6175   -3.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -3.2717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6610   -4.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -3.1793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6576   -3.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -4.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -4.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.9069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7046   -3.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -1.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692   -0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417    2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    2.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    4.0043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6576    4.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END


  Mrv1652309122214012D          

 42 42  0  0  1  0            999 V2000
    4.3755    5.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    4.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    4.0967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4809    4.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596    3.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    4.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    3.2929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4725    3.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    2.7096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1865    3.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804    2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    1.2323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0572    1.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529   -0.4073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0572   -0.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804   -1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415   -1.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -2.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6175   -3.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -3.2717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6610   -4.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -3.1793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6576   -3.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -4.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -4.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.9069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7046   -3.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -1.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692   -0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417    2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    2.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    4.0043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6576    4.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0328496

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O10/c1-4-29-21(2)14-11-9-7-5-6-8-10-12-17-26(36)30(31(39)40)28(38)19-24(34)16-13-15-23(33)18-25(35)20-27(37)22(3)32(41)42-29/h5-12,14,17,21-30,33-38H,4,13,15-16,18-20H2,1-3H3,(H,39,40)/b6-5-,9-7-,10-8-,14-11-,17-12-/t21-,22+,23-,24+,25-,26+,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
ALIOWXDCTBYGOF-YHESGONPSA-N

> <FORMULA>
C32H50O10

> <MOLECULAR_WEIGHT>
594.742

> <EXACT_MASS>
594.34039781

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.62457575904511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4Z,6Z,8Z,10Z,12Z,14R,15R,16R,18R,22S,24S,26S,27R)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid

> <JCHEM_LOGP>
1.719760014999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.034561778570573

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.267953930672808

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7209505440869295

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
165.21310000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4Z,6Z,8Z,10Z,12Z,14R,15R,16R,18R,22S,24S,26S,27R)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       8.168   9.957   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.834   9.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.834   7.647   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.364   7.475   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.818   6.966   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.486   8.354   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.122   6.147   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.082   7.351   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.211   5.058   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.415   6.018   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.030   3.754   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.539   2.300   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      15.040   2.643   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.711   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.539  -0.760   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.040  -1.103   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.030  -2.214   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.211  -3.518   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.122  -4.607   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.818  -5.426   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.486  -6.814   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.364  -5.935   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.834  -6.107   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.834  -7.647   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.304  -5.935   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.961  -7.436   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.489  -7.890   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.090  -8.484   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.850  -5.426   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.182  -6.814   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.546  -4.607   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.457  -3.518   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.638  -2.214   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.129  -0.760   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.043   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.129   2.300   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.638   3.754   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.457   5.058   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.546   6.147   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.850   6.966   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.304   7.475   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.961   8.976   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    3   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀O₁₀

Average Mass

594.7420 Da

Monoisotopic Mass

594.34040 Da

IUPAC Name

(2R,3S,4Z,6Z,8Z,10Z,12Z,14R,15R,16R,18R,22S,24S,26S,27R)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid

Traditional Name

(2R,3S,4Z,6Z,8Z,10Z,12Z,14R,15R,16R,18R,22S,24S,26S,27R)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H50O10/c1-4-29-21(2)14-11-9-7-5-6-8-10-12-17-26(36)30(31(39)40)28(38)19-24(34)16-13-15-23(33)18-25(35)20-27(37)22(3)32(41)42-29/h5-12,14,17,21-30,33-38H,4,13,15-16,18-20H2,1-3H3,(H,39,40)/b6-5-,9-7-,10-8-,14-11-,17-12-/t21-,22+,23-,24+,25-,26+,27-,28+,29+,30-/m0/s1

InChI Key

ALIOWXDCTBYGOF-YHESGONPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Beta-hydroxy acid
Hydroxy acid
Dicarboxylic acid or derivatives
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.72	ChemAxon
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	184.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	165.21 m³·mol⁻¹	ChemAxon
Polarizability	65.62 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

139586392

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4z,6z,8z,10z,12z,14r,15r,16r,18r,22s,24s,26s,27r)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid (NP0328496)

MOL for NP0328496 ((2r,3s,4z,6z,8z,10z,12z,14r,15r,16r,18r,22s,24s,26s,27r)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

3D MOL for NP0328496 ((2r,3s,4z,6z,8z,10z,12z,14r,15r,16r,18r,22s,24s,26s,27r)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

3D SDF for NP0328496 ((2r,3s,4z,6z,8z,10z,12z,14r,15r,16r,18r,22s,24s,26s,27r)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

3D-SDF for NP0328496 ((2r,3s,4z,6z,8z,10z,12z,14r,15r,16r,18r,22s,24s,26s,27r)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

PDB for NP0328496 ((2r,3s,4z,6z,8z,10z,12z,14r,15r,16r,18r,22s,24s,26s,27r)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

3D PDB for NP0328496 ((2r,3s,4z,6z,8z,10z,12z,14r,15r,16r,18r,22s,24s,26s,27r)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

SMILES for NP0328496 ((2r,3s,4z,6z,8z,10z,12z,14r,15r,16r,18r,22s,24s,26s,27r)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

INCHI for NP0328496 ((2r,3s,4z,6z,8z,10z,12z,14r,15r,16r,18r,22s,24s,26s,27r)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

Structure for NP0328496 ((2r,3s,4z,6z,8z,10z,12z,14r,15r,16r,18r,22s,24s,26s,27r)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

3D Structure for NP0328496 ((2r,3s,4z,6z,8z,10z,12z,14r,15r,16r,18r,22s,24s,26s,27r)-2-ethyl-14,16,18,22,24,26-hexahydroxy-3,27-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)