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Showing NP-Card for 4α-formyl-stigmasta-7,24(241)-dien-3β-ol (NP0339992)

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Record Information
Version2.0
Created at2024-09-12 00:43:24 UTC
Updated at2024-09-12 00:43:25 UTC
NP-MRD IDNP0339992
Secondary Accession NumbersNone
Natural Product Identification
Common Name4α-formyl-stigmasta-7,24(241)-dien-3β-ol
Description4α-Formyl-stigmasta-7,24(241)-dien-3β-ol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Based on a literature review very few articles have been published on 4α-formyl-stigmasta-7,24(241)-dien-3β-ol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339992 (4α-formyl-stigmasta-7,24(241)-dien-3β-ol)


  Mrv2104 05252301462D          

 40 43  0  0  1  0            999 V2000
    7.2392    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4347    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6857   -1.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628    1.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    0.8481    0.0000 H   0  0  0  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
    2.0584   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
 20  4  1  0  0  0  0
 29  5  1  6  0  0  0
 30  6  1  6  0  0  0
  7 33  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
 20  8  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 23 18  1  0  0  0  0
 18 31  2  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  1  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 35  1  1  0  0  0
 23 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 36  1  0  0  0  0
 29 24  1  0  0  0  0
 25 37  1  0  0  0  0
 29 25  1  0  0  0  0
 26 38  1  0  0  0  0
 30 26  1  0  0  0  0
 27 39  1  0  0  0  0
 30 27  1  0  0  0  0
 28 40  1  6  0  0  0
 28 32  1  0  0  0  0
M  END
Download

3D MOL for NP0339992 (4α-formyl-stigmasta-7,24(241)-dien-3β-ol)

Download
3D SDF for NP0339992 (4α-formyl-stigmasta-7,24(241)-dien-3β-ol)

  Mrv2104 05252301462D          

 40 43  0  0  1  0            999 V2000
    7.2392    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4347    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6857   -1.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628    1.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    0.8481    0.0000 H   0  0  0  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
    2.0584   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
 20  4  1  0  0  0  0
 29  5  1  6  0  0  0
 30  6  1  6  0  0  0
  7 33  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
 20  8  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 23 18  1  0  0  0  0
 18 31  2  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  1  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 35  1  1  0  0  0
 23 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 36  1  0  0  0  0
 29 24  1  0  0  0  0
 25 37  1  0  0  0  0
 29 25  1  0  0  0  0
 26 38  1  0  0  0  0
 30 26  1  0  0  0  0
 27 39  1  0  0  0  0
 30 27  1  0  0  0  0
 28 40  1  6  0  0  0
 28 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339992

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,18-20,23-28,32H,8-9,11-17H2,1-6H3/b21-7+/t20-,23+,24?,25?,26?,27?,28+,29+,30-/m1/s1

> <INCHI_KEY>
YTPAERFJSRKUSQ-UWBKLKHZSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.712

> <EXACT_MASS>
440.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.247128350202985

> <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,5E)-5-(propan-2-yl)hept-5-en-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-6-carbaldehyde

> <JCHEM_LOGP>
6.658933031666669

> <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>
135.77659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0339992 (4α-formyl-stigmasta-7,24(241)-dien-3β-ol)
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PDB for NP0339992 (4α-formyl-stigmasta-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      13.513   1.172   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.243   6.457   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.349   4.820   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.302   4.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.458   2.388   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.353   4.025   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.287  -2.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.823   5.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.878   3.815   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.280  -3.304   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      15.984   2.177   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      10.827   4.236   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.706  -0.949   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      10.449   1.514   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.882   1.583   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.842  -0.136   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.175   1.676   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7    1   33   21                                                  
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   11   22                                                       
CONECT   11   10   26                                                       
CONECT   12   13   24                                                       
CONECT   13   12   25                                                       
CONECT   14   16   27                                                       
CONECT   15   17   28                                                       
CONECT   16   14   29                                                       
CONECT   17   15   30                                                       
CONECT   18   23   31                                                       
CONECT   19    2    3   21                                                  
CONECT   20    4    8   34   24                                             
CONECT   21    7    9   19                                                  
CONECT   22   10   25   27                                                  
CONECT   23   18   35   26   28                                             
CONECT   24   12   20   36   29                                             
CONECT   25   13   22   37   29                                             
CONECT   26   11   23   38   30                                             
CONECT   27   14   22   39   30                                             
CONECT   28   15   23   40   32                                             
CONECT   29    5   16   24   25                                             
CONECT   30    6   17   26   27                                             
CONECT   31   18                                                            
CONECT   32   28                                                            
CONECT   33    7                                                            
CONECT   34   20                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   28                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

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3D PDB for NP0339992 (4α-formyl-stigmasta-7,24(241)-dien-3β-ol)
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SMILES for NP0339992 (4α-formyl-stigmasta-7,24(241)-dien-3β-ol)
[H]\C(C)=C(\CC[C@@]([H])(C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(C=O)[C@@]([H])(O)CC[C@@]4(C)C3([H])CC[C@@]12C)C(C)C
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INCHI for NP0339992 (4α-formyl-stigmasta-7,24(241)-dien-3β-ol)
InChI=1S/C30H48O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,18-20,23-28,32H,8-9,11-17H2,1-6H3/b21-7+/t20-,23+,24?,25?,26?,27?,28+,29+,30-/m1/s1
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SynonymsNot Available
Chemical FormulaC30H48O2
Average Mass440.7120 Da
Monoisotopic Mass440.36543 Da
IUPAC Name(6S,7S,9aR,11aS)-7-hydroxy-9a,11a-dimethyl-1-[(2R,5E)-5-(propan-2-yl)hept-5-en-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-1-[(2R,5E)-5-isopropylhept-5-en-2-yl]-9a,11a-dimethyl-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)=C(\CC[C@@]([H])(C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(C=O)[C@@]([H])(O)CC[C@@]4(C)C3([H])CC[C@@]12C)C(C)C
InChI Identifier
InChI=1S/C30H48O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,18-20,23-28,32H,8-9,11-17H2,1-6H3/b21-7+/t20-,23+,24?,25?,26?,27?,28+,29+,30-/m1/s1
InChI KeyYTPAERFJSRKUSQ-UWBKLKHZSA-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 stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassStigmastanes and derivatives  
Direct ParentStigmastanes and derivatives  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Stigmastane-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
logP6.66ChemAxon
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
Refractivity135.78 m³·mol⁻¹ChemAxon
Polarizability54.25 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