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Showing NP-Card for 4α-carboxy-stigmasta-7,24(241)-dien-3β-ol (NP0339990)

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Record Information
Version2.0
Created at2024-09-12 00:42:47 UTC
Updated at2024-09-12 00:42:47 UTC
NP-MRD IDNP0339990
Secondary Accession NumbersNone
Natural Product Identification
Common Name4α-carboxy-stigmasta-7,24(241)-dien-3β-ol
Description4α-Carboxy-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-carboxy-stigmasta-7,24(241)-dien-3β-ol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339990 (4α-carboxy-stigmasta-7,24(241)-dien-3β-ol)


  Mrv2104 05252301452D          

 41 44  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
    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
    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
    2.3387    0.7029    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
   -0.0976    0.2673    0.0000 C   0  0  1  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
    0.1539   -1.1393    0.0000 C   0  0  0  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  2  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
   -0.6582   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -1.7701    0.0000 O   0  5  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
    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
    2.0584   -0.0730    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
   -0.6295    0.8980    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
  1  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
 19  4  1  0  0  0  0
 29  5  1  6  0  0  0
 30  6  1  6  0  0  0
  7 34  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
 19  8  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 26 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 35  1  1  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 36  1  0  0  0  0
 29 22  1  0  0  0  0
 23 37  1  0  0  0  0
 29 23  1  0  0  0  0
 24 38  1  0  0  0  0
 30 24  1  0  0  0  0
 25 39  1  0  0  0  0
 27 25  1  0  0  0  0
 30 25  1  0  0  0  0
 26 40  1  6  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 41  1  1  0  0  0
 27 28  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
M  CHG  1  33  -1
M  END
Download

3D MOL for NP0339990 (4α-carboxy-stigmasta-7,24(241)-dien-3β-ol)

Download
3D SDF for NP0339990 (4α-carboxy-stigmasta-7,24(241)-dien-3β-ol)

  Mrv2104 05252301452D          

 41 44  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
    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
    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
    2.3387    0.7029    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
   -0.0976    0.2673    0.0000 C   0  0  1  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
    0.1539   -1.1393    0.0000 C   0  0  0  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  2  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
   -0.6582   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -1.7701    0.0000 O   0  5  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
    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
    2.0584   -0.0730    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
   -0.6295    0.8980    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
  1  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
 19  4  1  0  0  0  0
 29  5  1  6  0  0  0
 30  6  1  6  0  0  0
  7 34  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
 19  8  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 26 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 35  1  1  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 36  1  0  0  0  0
 29 22  1  0  0  0  0
 23 37  1  0  0  0  0
 29 23  1  0  0  0  0
 24 38  1  0  0  0  0
 30 24  1  0  0  0  0
 25 39  1  0  0  0  0
 27 25  1  0  0  0  0
 30 25  1  0  0  0  0
 26 40  1  6  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 41  1  1  0  0  0
 27 28  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
M  CHG  1  33  -1
M  END
> <DATABASE_ID>
NP0339990

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/p-1/b20-7+/t19-,22?,23?,24?,25?,26+,27+,29+,30+/m1/s1

> <INCHI_KEY>
PLFNGFVQAIAQFS-ZERSAUJCSA-M

> <FORMULA>
C30H47O3

> <MOLECULAR_WEIGHT>
455.704

> <EXACT_MASS>
455.353068953

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.82269433028864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <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-carboxylate

> <JCHEM_LOGP>
6.817549284000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.960415896769263

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.599004303826631

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9366755344206297

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
147.5391

> <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-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339990 (4α-carboxy-stigmasta-7,24(241)-dien-3β-ol)
Download
PDB for NP0339990 (4α-carboxy-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      14.823   5.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.878   3.815   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.287  -2.127   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      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.229  -2.398   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.280  -3.304   0.000  0.00  0.00           O-1
HETATM   34  H   UNK     0      15.984   2.177   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      10.827   4.236   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       3.842  -0.136   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.334   0.770   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
HETATM   41  H   UNK     0      -0.706  -0.949   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7    1   34   20                                                  
CONECT    8    9   19                                                       
CONECT    9    8   20                                                       
CONECT   10   11   21                                                       
CONECT   11   10   25                                                       
CONECT   12   13   22                                                       
CONECT   13   12   23                                                       
CONECT   14   16   24                                                       
CONECT   15   17   26                                                       
CONECT   16   14   29                                                       
CONECT   17   15   30                                                       
CONECT   18    2    3   20                                                  
CONECT   19    4    8   35   22                                             
CONECT   20    7    9   18                                                  
CONECT   21   10   23   24                                                  
CONECT   22   12   19   36   29                                             
CONECT   23   13   21   37   29                                             
CONECT   24   14   21   38   30                                             
CONECT   25   11   39   27   30                                             
CONECT   26   15   40   27   31                                             
CONECT   27   25   26   41   28                                             
CONECT   28   27   32   33                                                  
CONECT   29    5   16   22   23                                             
CONECT   30    6   17   24   25                                             
CONECT   31   26                                                            
CONECT   32   28                                                            
CONECT   33   28                                                            
CONECT   34    7                                                            
CONECT   35   19                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41   27                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

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3D PDB for NP0339990 (4α-carboxy-stigmasta-7,24(241)-dien-3β-ol)
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SMILES for NP0339990 (4α-carboxy-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-])=O)[C@@]([H])(O)CC[C@@]4(C)C3([H])CC[C@@]12C)C(C)C
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INCHI for NP0339990 (4α-carboxy-stigmasta-7,24(241)-dien-3β-ol)
InChI=1S/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/p-1/b20-7+/t19-,22?,23?,24?,25?,26+,27+,29+,30+/m1/s1
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SynonymsNot Available
Chemical FormulaC30H47O3
Average Mass455.7040 Da
Monoisotopic Mass455.35307 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-carboxylate
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-carboxylate
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\CC[C@@]([H])(C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(C([O-])=O)[C@@]([H])(O)CC[C@@]4(C)C3([H])CC[C@@]12C)C(C)C
InChI Identifier
InChI=1S/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/p-1/b20-7+/t19-,22?,23?,24?,25?,26+,27+,29+,30+/m1/s1
InChI KeyPLFNGFVQAIAQFS-ZERSAUJCSA-M
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-4-alpha-carboxylate
    • 

  • 3-beta-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 3-hydroxysteroid
    • 

  • 3-hydroxy-delta-7-steroid
    • 

  • Delta-7-steroid
    • 

  • Short-chain hydroxy acid
    • 

  • Hydroxy fatty acid
    • 

  • Branched fatty acid
    • 

  • Beta-hydroxy acid
    • 

  • Fatty acyl
    • 

  • Hydroxy acid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Organic anion
    • 

  • 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
logP6.82ChemAxon
pKa (Strongest Acidic)4.6ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity147.54 m³·mol⁻¹ChemAxon
Polarizability54.82 ųChemAxon
Number of Rings4ChemAxon
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