Np mrd loader

Showing NP-Card for (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid (NP0335519)

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Record Information
Version2.0
Created at2024-09-11 01:58:52 UTC
Updated at2024-09-11 01:58:52 UTC
NP-MRD IDNP0335519
Secondary Accession NumbersNone
Natural Product Identification
Common Name(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid
Description(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335519 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)


  Mrv2104 05262304312D          

 38 41  0  0  0  0            999 V2000
   -0.2061    1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -1.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    1.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568    2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -3.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416    0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
Download

3D MOL for NP0335519 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

Download
3D SDF for NP0335519 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)

  Mrv2104 05262304312D          

 38 41  0  0  0  0            999 V2000
   -0.2061    1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -1.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    1.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568    2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -3.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416    0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1/C32H48O6/c1-18(28(36)37)9-11-24(38-20(3)33)19(2)23-17-27(35)32(8)22-10-12-25-29(4,5)26(34)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-27,34-35H,11-12,14-17H2,1-8H3,(H,36,37)/b18-9+

> <INCHI_KEY>
PXBRGMAJKPPNOG-GIJQJNRQNA-N

> <FORMULA>
C32H48O6

> <MOLECULAR_WEIGHT>
528.73

> <EXACT_MASS>
528.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.07222171792793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-{3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enoic acid

> <JCHEM_LOGP>
4.437993009666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.618794118226784

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.254172005321758

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2728800391166951

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
149.63800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-{3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335519 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)
Download
PDB for NP0335519 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.385   3.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.692   1.616   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.846   1.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.616   0.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.692  -0.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.307  -1.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.383  -3.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.773   1.307   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.234  -0.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.310  -1.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.771  -1.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.692  -2.231   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.309  -3.618   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.000  -1.462   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.692   0.078   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.077  -0.539   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.463   0.078   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.463   1.616   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.077   2.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.231   3.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.463   4.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.849   3.771   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.849   2.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.310   0.693   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.770   3.155   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.234   1.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.619   2.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.466   4.079   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.851   4.694   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.003   6.079   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.079   4.694   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.156   6.079   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.388  -5.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.694  -4.387   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.771  -6.079   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.851   0.539   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.773  -0.539   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.234  -1.924   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15   19                                             
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   37                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    6   11   13                                                  
CONECT   13   12   34                                                       
CONECT   14   15                                                            
CONECT   15    2    5   14   16                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19    2   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   18   22   24   26                                             
CONECT   24   23                                                            
CONECT   25    3                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   22   28   30   32                                             
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   13   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37    9   36   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

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3D PDB for NP0335519 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)
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SMILES for NP0335519 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C
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INCHI for NP0335519 ((22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid)
InChI=1/C32H48O6/c1-18(28(36)37)9-11-24(38-20(3)33)19(2)23-17-27(35)32(8)22-10-12-25-29(4,5)26(34)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-27,34-35H,11-12,14-17H2,1-8H3,(H,36,37)/b18-9+
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Synonyms
ValueSource
(22S)-Acetoxy-3a,15a-dihydroxylanosta-7,9(11),24-trien-26-OateGenerator
(22S)-Acetoxy-3a,15a-dihydroxylanosta-7,9(11),24-trien-26-Oic acidGenerator
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-OateGenerator
(22S)-Acetoxy-3α,15α-dihydroxylanosta-7,9(11),24-trien-26-OateGenerator
(22S)-Acetoxy-3α,15α-dihydroxylanosta-7,9(11),24-trien-26-Oic acidGenerator
Chemical FormulaC32H48O6
Average Mass528.7300 Da
Monoisotopic Mass528.34509 Da
IUPAC Name(2E)-5-(acetyloxy)-6-{3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enoic acid
Traditional Name(2E)-5-(acetyloxy)-6-{3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enoic acid
CAS Registry NumberNot Available
SMILES
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C
InChI Identifier
InChI=1/C32H48O6/c1-18(28(36)37)9-11-24(38-20(3)33)19(2)23-17-27(35)32(8)22-10-12-25-29(4,5)26(34)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-27,34-35H,11-12,14-17H2,1-8H3,(H,36,37)/b18-9+
InChI KeyPXBRGMAJKPPNOG-GIJQJNRQNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
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  • Dihydroxy bile acid, alcohol, or derivatives
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  • Cholane-skeleton
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  • Hydroxy bile acid, alcohol, or derivatives
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  • Bile acid, alcohol, or derivatives
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  • Steroid ester
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  • Steroid acid
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  • 3-hydroxy-delta-7-steroid
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  • 3-hydroxysteroid
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  • 15-hydroxysteroid
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  • Hydroxysteroid
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  • Delta-7-steroid
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  • Steroid
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  • Medium-chain fatty acid
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  • Hydroxy fatty acid
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  • Fatty acyl
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  • Dicarboxylic acid or derivatives
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  • Fatty acid
    • 

  • Unsaturated fatty acid
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  • Cyclic alcohol
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  • Carboxylic acid ester
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  • Secondary alcohol
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  • Carboxylic acid
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  • Carboxylic acid derivative
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  • Organic oxide
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  • Organic oxygen compound
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  • Carbonyl group
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  • Hydrocarbon derivative
    • 

  • Alcohol
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  • Organooxygen compound
    • 

  • 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
logP4.44ChemAxon
pKa (Strongest Acidic)4.25ChemAxon
pKa (Strongest Basic)-0.27ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity149.64 m³·mol⁻¹ChemAxon
Polarizability61.07 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