NP-MRD: Showing NP-Card for (5R,9R,10R,13S,14S,17S,20S,22S*,23R*,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one (NP0332632)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-03-14 02:50:40 UTC

Updated at

2024-11-01 00:37:55 UTC

NP-MRD ID

NP0332632

Natural Product DOI

https://doi.org/10.57994/1892

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5R,9R,10R,13S,14S,17S,20S,22S*,23R*,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one

Description

(5R,9R,10R,13S,14S,17S,20S,22S*,23R*,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review very few articles have been published on (5R,9R,10R,13S,14S,17S,20S,22S*,23R*,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03142402502D          

 39 44  0  0  1  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8472   -3.8466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805   -3.3389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0933   -2.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -3.9965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -3.9902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3613   -4.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -3.3325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -4.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948   -3.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242   -4.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1413   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  1  0  0  0
  3 21  1  1  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 25  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 22  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 30 39  2  0  0  0  0
M  END


  Mrv2104 03142402502D          

 39 44  0  0  1  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8472   -3.8466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805   -3.3389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0933   -2.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -3.9965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -3.9902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3613   -4.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -3.3325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -4.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948   -3.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242   -4.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1413   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  1  0  0  0
  3 21  1  1  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 25  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 22  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 30 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(O[C@@]1([H])[C@@]1([H])OC1(C)C)[C@H](C)[C@]1([H])CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-17(23-24(32-23)25-27(4,5)33-25)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25H,10-16H2,1-8H3/t17-,18+,19+,21+,23+,24-,25-,28-,29+,30-/m1/s1

> <INCHI_KEY>
AQUMMBMETGRMAU-OMVHEGIWSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.695

> <EXACT_MASS>
454.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.950282630831325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3aS,5aR,9aR,9bR,11aS)-1-[(1R)-1-[(2R,2'R,3S)-3',3'-dimethyl-[2,2'-bioxiran]-3-yl]ethyl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <JCHEM_LOGP>
6.424972901333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.93202420943827

> <JCHEM_POLAR_SURFACE_AREA>
42.129999999999995

> <JCHEM_REFRACTIVITY>
131.9624

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,5aR,9aR,9bR,11aS)-1-[(1R)-1-[(2R,2'R,3S)-3',3'-dimethyl-[2,2'-bioxiran]-3-yl]ethyl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAR-24         0                                  
HETATM    1  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       3.448  -7.180   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       1.830  -6.233   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.041  -4.707   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       2.760  -7.460   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       0.885  -7.448   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.674  -8.974   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0      -0.045  -6.221   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      -0.541  -8.029   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.670  -6.981   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.912  -8.731   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       4.215  -4.357   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       8.159  -1.754   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      13.330  -3.613   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.323  -0.719   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.185  -1.391   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       8.783  -4.426   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   38                                             
CONECT    3    2    4   21   22                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7   20                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   14                                             
CONECT   12   11    9                                                       
CONECT   13   11                                                            
CONECT   14   11   15   16   17                                             
CONECT   15   14   17                                                       
CONECT   16   14                                                            
CONECT   17   14   15   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    6                                                            
CONECT   21    3                                                            
CONECT   22    3   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   33                                             
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   25   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   22   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37    2                                                       
CONECT   39   30                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₃

Average Mass

454.6950 Da

Monoisotopic Mass

454.34470 Da

IUPAC Name

(1S,3aS,5aR,9aR,9bR,11aS)-1-[(1R)-1-[(2R,2'R,3S)-3',3'-dimethyl-[2,2'-bioxiran]-3-yl]ethyl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

Traditional Name

(1S,3aS,5aR,9aR,9bR,11aS)-1-[(1R)-1-[(2R,2'R,3S)-3',3'-dimethyl-[2,2'-bioxiran]-3-yl]ethyl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

CAS Registry Number

Not Available

SMILES

[H][C@]1(O[C@@]1([H])[C@@]1([H])OC1(C)C)[C@H](C)[C@]1([H])CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@@]12C

InChI Identifier

InChI=1S/C30H46O3/c1-17(23-24(32-23)25-27(4,5)33-25)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25H,10-16H2,1-8H3/t17-,18+,19+,21+,23+,24-,25-,28-,29+,30-/m1/s1

InChI Key

AQUMMBMETGRMAU-OMVHEGIWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
HMQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
delphinensis		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
3-oxo-5-alpha-steroid
Oxosteroid
3-oxosteroid
3-oxo-delta-7-steroid
Delta-7-steroid
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.42	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	131.96 m³·mol⁻¹	ChemAxon
Polarizability	54.95 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (5R,9R,10R,13S,14S,17S,20S,22S*,23R*,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one (NP0332632)

MOL for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S*,23R*,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

3D MOL for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S*,23R*,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

3D SDF for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S*,23R*,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

3D-SDF for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S*,23R*,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

PDB for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S*,23R*,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

3D PDB for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S*,23R*,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

SMILES for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S*,23R*,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

INCHI for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S*,23R*,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

Structure for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S*,23R*,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

3D Structure for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S*,23R*,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

Showing NP-Card for (5R,9R,10R,13S,14S,17S,20S,22S,23R,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one (NP0332632)

MOL for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S,23R,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

3D MOL for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S,23R,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

3D SDF for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S,23R,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

3D-SDF for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S,23R,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

PDB for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S,23R,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

3D PDB for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S,23R,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

SMILES for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S,23R,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

INCHI for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S,23R,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

Structure for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S,23R,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)

3D Structure for NP0332632 ((5R,9R,10R,13S,14S,17S,20S,22S,23R,24R*)-(22,23),(24,25)-diepoxytirucall-7-en-3-one)