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Showing NP-Card for 4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol (NP0339993)

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Record Information
Version2.0
Created at2024-09-12 00:43:45 UTC
Updated at2024-09-12 00:43:46 UTC
NP-MRD IDNP0339993
Secondary Accession NumbersNone
Natural Product Identification
Common Name4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol
Description4α-Hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review very few articles have been published on 4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339993 (4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol)


  Mrv2104 05252301462D          

 38 42  0  0  1  0            999 V2000
   10.1873   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1745   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3700   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8637   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2165   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8631    1.1884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3919   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1116    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9555    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292   -1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  2  0  0  0  0
 22  4  1  0  0  0  0
 27  5  1  1  0  0  0
 28  6  1  1  0  0  0
 29  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
 22  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 26 13  1  0  0  0  0
 29 14  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 28 16  1  0  0  0  0
 17 31  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 27 19  1  6  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 22 34  1  6  0  0  0
 22 23  1  0  0  0  0
 23 35  1  0  0  0  0
 28 23  1  0  0  0  0
 24 36  1  0  0  0  0
 27 24  1  0  0  0  0
 24 30  1  0  0  0  0
 25 37  1  0  0  0  0
 29 25  1  0  0  0  0
 25 31  1  0  0  0  0
 26 38  1  1  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
Download

3D MOL for NP0339993 (4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol)

Download
3D SDF for NP0339993 (4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol)

  Mrv2104 05252301462D          

 38 42  0  0  1  0            999 V2000
   10.1873   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1745   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3700   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8637   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2165   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8631    1.1884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3919   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1116    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9555    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292   -1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  2  0  0  0  0
 22  4  1  0  0  0  0
 27  5  1  1  0  0  0
 28  6  1  1  0  0  0
 29  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
 22  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 26 13  1  0  0  0  0
 29 14  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 28 16  1  0  0  0  0
 17 31  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 27 19  1  6  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 22 34  1  6  0  0  0
 22 23  1  0  0  0  0
 23 35  1  0  0  0  0
 28 23  1  0  0  0  0
 24 36  1  0  0  0  0
 27 24  1  0  0  0  0
 24 30  1  0  0  0  0
 25 37  1  0  0  0  0
 29 25  1  0  0  0  0
 25 31  1  0  0  0  0
 26 38  1  1  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339993

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C)(CCC(=C)C(C)C)C1([H])CC[C@]2(C)C3([H])CCC4([H])C5(CC35CC[C@@]12C)CC[C@]([H])(O)[C@]4(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23?,24?,25?,26+,27-,28+,29-,30?,31?/m1/s1

> <INCHI_KEY>
FQXKPPBUTHZNET-YSOPCBPNSA-N

> <FORMULA>
C31H52O2

> <MOLECULAR_WEIGHT>
456.755

> <EXACT_MASS>
456.396730914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.30271360174761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,7S,12R,16S)-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

> <JCHEM_LOGP>
6.611843989333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.27030711140391

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.4859135278997

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854546901890274

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
137.28399999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6S,7S,12R,16S)-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339993 (4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol)
Download
PDB for NP0339993 (4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      19.016  -3.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.910  -4.917   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.126  -0.848   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.969  -2.907   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.008   3.664   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.737  -1.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.173   2.629   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.020  -2.485   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.075  -1.269   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.986   3.125   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.502   2.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.032   1.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.008  -0.407   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.757   2.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.524  -0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.072  -1.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.556  -1.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.040  -0.949   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.146   2.992   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.491  -3.490   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.545  -2.275   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.549  -1.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.604  -0.264   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.994   1.947   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.026   1.405   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.485   1.041   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.478   2.218   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.065  -0.314   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.542   1.134   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.517   0.499   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.033   0.228   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.810   2.225   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.969   1.312   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0      13.494  -2.696   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      13.116   0.026   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.471   3.396   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.549  -0.043   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.492  -0.136   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   21                                                       
CONECT    9    8   22                                                       
CONECT   10   11   24                                                       
CONECT   11   10   25                                                       
CONECT   12   14   23                                                       
CONECT   13   15   26                                                       
CONECT   14   12   29                                                       
CONECT   15   13   30                                                       
CONECT   16   17   28                                                       
CONECT   17   16   31                                                       
CONECT   18   30   31                                                       
CONECT   19   27   32                                                       
CONECT   20    1    2   21                                                  
CONECT   21    3    8   20                                                  
CONECT   22    4    9   34   23                                             
CONECT   23   12   22   35   28                                             
CONECT   24   10   36   27   30                                             
CONECT   25   11   37   29   31                                             
CONECT   26   13   38   27   33                                             
CONECT   27    5   19   24   26                                             
CONECT   28    6   16   23   29                                             
CONECT   29    7   14   25   28                                             
CONECT   30   15   18   24   31                                             
CONECT   31   17   18   25   30                                             
CONECT   32   19                                                            
CONECT   33   26                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

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3D PDB for NP0339993 (4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol)
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SMILES for NP0339993 (4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol)
[H][C@@](C)(CCC(=C)C(C)C)C1([H])CC[C@]2(C)C3([H])CCC4([H])C5(CC35CC[C@@]12C)CC[C@]([H])(O)[C@]4(C)CO
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INCHI for NP0339993 (4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol)
InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23?,24?,25?,26+,27-,28+,29-,30?,31?/m1/s1
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SynonymsNot Available
Chemical FormulaC31H52O2
Average Mass456.7550 Da
Monoisotopic Mass456.39673 Da
IUPAC Name(6S,7S,12R,16S)-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol
Traditional Name(6S,7S,12R,16S)-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCC(=C)C(C)C)C1([H])CC[C@]2(C)C3([H])CCC4([H])C5(CC35CC[C@@]12C)CC[C@]([H])(O)[C@]4(C)CO
InChI Identifier
InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23?,24?,25?,26+,27-,28+,29-,30?,31?/m1/s1
InChI KeyFQXKPPBUTHZNET-YSOPCBPNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassCycloartanols and derivatives  
Direct ParentCycloartanols and derivatives  
Alternative Parents
Substituents
  • Cycloartanol-skeleton
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  • Triterpenoid
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  • Cycloartane-skeleton
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  • 9b,19-cyclo-lanostane-skeleton
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  • Polyprenol skeleton
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  • 3-beta-hydroxysteroid
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  • Hydroxysteroid
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  • 3-hydroxysteroid
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  • Fatty alcohol
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  • Fatty acyl
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  • Cyclic alcohol
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  • Secondary alcohol
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  • Organic oxygen compound
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  • Hydrocarbon derivative
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  • Organooxygen compound
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  • Alcohol
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  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.61ChemAxon
pKa (Strongest Acidic)14.49ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity137.28 m³·mol⁻¹ChemAxon
Polarizability57.3 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available