Np mrd loader

Showing NP-Card for 4α-formyl-ergosta-7,24(241)-dien-3β-ol (NP0339991)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-12 00:43:05 UTC
Updated at2024-09-12 00:43:05 UTC
NP-MRD IDNP0339991
Secondary Accession NumbersNone
Natural Product Identification
Common Name4α-formyl-ergosta-7,24(241)-dien-3β-ol
Description4α-Formyl-ergosta-7,24(241)-dien-3β-ol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review very few articles have been published on 4α-formyl-ergosta-7,24(241)-dien-3β-ol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339991 (4α-formyl-ergosta-7,24(241)-dien-3β-ol)


  Mrv2104 05252301452D          

 38 41  0  0  1  0            999 V2000
    0.0089    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427    1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496    1.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0935    3.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5145    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866    3.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7075    3.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3636    1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    2.4430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3906    1.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8115    2.4391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2780    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837    1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0046    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456    2.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665    3.2237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0316    2.3661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4525    2.8806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1086    1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735    3.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    2.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6185    2.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    1.5812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    2.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2595    3.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1976    2.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3214    4.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  2  0  0  0  0
 20  4  1  0  0  0  0
 28  5  1  6  0  0  0
 29  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
 20  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 22 17  1  0  0  0  0
 17 30  2  0  0  0  0
 18 19  1  0  0  0  0
 20 32  1  1  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 33  1  1  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 34  1  0  0  0  0
 28 23  1  0  0  0  0
 24 35  1  0  0  0  0
 28 24  1  0  0  0  0
 25 36  1  0  0  0  0
 29 25  1  0  0  0  0
 26 37  1  0  0  0  0
 29 26  1  0  0  0  0
 27 38  1  6  0  0  0
 27 31  1  0  0  0  0
M  END
Download

3D MOL for NP0339991 (4α-formyl-ergosta-7,24(241)-dien-3β-ol)

Download
3D SDF for NP0339991 (4α-formyl-ergosta-7,24(241)-dien-3β-ol)

  Mrv2104 05252301452D          

 38 41  0  0  1  0            999 V2000
    0.0089    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427    1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496    1.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0935    3.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5145    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866    3.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7075    3.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3636    1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    2.4430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3906    1.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8115    2.4391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2780    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837    1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0046    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456    2.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665    3.2237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0316    2.3661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4525    2.8806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1086    1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735    3.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    2.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6185    2.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    1.5812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    2.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2595    3.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1976    2.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3214    4.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  2  0  0  0  0
 20  4  1  0  0  0  0
 28  5  1  6  0  0  0
 29  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
 20  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 22 17  1  0  0  0  0
 17 30  2  0  0  0  0
 18 19  1  0  0  0  0
 20 32  1  1  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 33  1  1  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 34  1  0  0  0  0
 28 23  1  0  0  0  0
 24 35  1  0  0  0  0
 28 24  1  0  0  0  0
 25 36  1  0  0  0  0
 29 25  1  0  0  0  0
 26 37  1  0  0  0  0
 29 26  1  0  0  0  0
 27 38  1  6  0  0  0
 27 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C)(CCC(=C)C(C)C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(C=O)[C@@]([H])(O)CC[C@@]4(C)C3([H])CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,17-18,20,22-27,31H,3,7-8,10-16H2,1-2,4-6H3/t20-,22+,23?,24?,25?,26?,27+,28+,29-/m1/s1

> <INCHI_KEY>
RFKHEEQSEZBUAP-LGVFNIKESA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.685

> <EXACT_MASS>
426.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
51.96457536455003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,7S,9aR,11aS)-7-hydroxy-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-6-carbaldehyde

> <JCHEM_LOGP>
6.272298037000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.75327689271246

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.774716556262955

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8966080902913918

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
130.10309999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6S,7S,9aR,11aS)-7-hydroxy-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthrene-6-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0339991 (4α-formyl-ergosta-7,24(241)-dien-3β-ol)
Download
PDB for NP0339991 (4α-formyl-ergosta-7,24(241)-dien-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       0.017   3.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.317   6.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.651   2.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.652   6.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.248   5.447   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.881   6.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.984   4.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.318   3.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.960   2.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.466   2.768   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.146   2.259   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.653   1.939   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.375   6.201   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -15.894   7.162   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.868   5.881   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.387   6.842   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.479   3.409   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.317   4.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.651   3.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.652   4.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.929   3.592   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.448   4.553   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.986   3.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.423   3.272   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.942   4.233   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.405   5.057   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.924   6.018   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.392   4.417   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.911   5.377   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -17.003   1.944   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -18.430   6.338   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      -5.318   5.330   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0     -17.955   4.873   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.694   2.952   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0     -10.899   4.737   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0     -15.418   5.697   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0     -13.436   3.913   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0     -17.400   7.482   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    8   19                                                       
CONECT    8    7   20                                                       
CONECT    9   10   21                                                       
CONECT   10    9   25                                                       
CONECT   11   12   23                                                       
CONECT   12   11   24                                                       
CONECT   13   15   26                                                       
CONECT   14   16   27                                                       
CONECT   15   13   28                                                       
CONECT   16   14   29                                                       
CONECT   17   22   30                                                       
CONECT   18    1    2   19                                                  
CONECT   19    3    7   18                                                  
CONECT   20    4    8   32   23                                             
CONECT   21    9   24   26                                                  
CONECT   22   17   33   25   27                                             
CONECT   23   11   20   34   28                                             
CONECT   24   12   21   35   28                                             
CONECT   25   10   22   36   29                                             
CONECT   26   13   21   37   29                                             
CONECT   27   14   22   38   31                                             
CONECT   28    5   15   23   24                                             
CONECT   29    6   16   25   26                                             
CONECT   30   17                                                            
CONECT   31   27                                                            
CONECT   32   20                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

Download
3D PDB for NP0339991 (4α-formyl-ergosta-7,24(241)-dien-3β-ol)
Download
SMILES for NP0339991 (4α-formyl-ergosta-7,24(241)-dien-3β-ol)
[H][C@@](C)(CCC(=C)C(C)C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(C=O)[C@@]([H])(O)CC[C@@]4(C)C3([H])CC[C@@]12C
Download
INCHI for NP0339991 (4α-formyl-ergosta-7,24(241)-dien-3β-ol)
InChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,17-18,20,22-27,31H,3,7-8,10-16H2,1-2,4-6H3/t20-,22+,23?,24?,25?,26?,27+,28+,29-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC29H46O2
Average Mass426.6850 Da
Monoisotopic Mass426.34978 Da
IUPAC Name(6S,7S,9aR,11aS)-7-hydroxy-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-6-carbaldehyde
Traditional Name(6S,7S,9aR,11aS)-7-hydroxy-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthrene-6-carbaldehyde
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCC(=C)C(C)C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(C=O)[C@@]([H])(O)CC[C@@]4(C)C3([H])CC[C@@]12C
InChI Identifier
InChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,17-18,20,22-27,31H,3,7-8,10-16H2,1-2,4-6H3/t20-,22+,23?,24?,25?,26?,27+,28+,29-/m1/s1
InChI KeyRFKHEEQSEZBUAP-LGVFNIKESA-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 ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a  derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassErgostane steroids  
Direct ParentErgosterols and derivatives  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Ergosterol-skeleton
    • 

  • 3-beta-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 3-hydroxysteroid
    • 

  • 3-hydroxy-delta-7-steroid
    • 

  • Delta-7-steroid
    • 

  • Beta-hydroxy aldehyde
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aldehyde
    • 

  • Alcohol
    • 

  • 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
logP6.27ChemAxon
pKa (Strongest Acidic)14.77ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity130.1 m³·mol⁻¹ChemAxon
Polarizability51.96 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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