NP-MRD: Showing NP-Card for Δ5-3β,8β,11α,14α-tetrahydroxy-12β-O-benzoylpregnane (NP0331747)

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Record Information

Version

1.0

Created at

2023-08-01 08:20:31 UTC

Updated at

2024-04-19 09:50:17 UTC

NP-MRD ID

NP0331747

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Δ5-3β,8β,11α,14α-tetrahydroxy-12β-O-benzoylpregnane

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 08012308202D          

 36 40  0  0  1  0            999 V2000
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -5.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -6.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -6.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -6.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.4084    0.0000 O   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
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6744   -0.8310    0.0000 O   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  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
    7.9534   -1.7902    0.0000 C   0  0  1  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
    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
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  5 12  2  0  0  0  0
 13  3  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 22  1  6  0  0  0
 15 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 27  1  0  0  0  0
 33 34  1  1  0  0  0
 35 33  1  0  0  0  0
 23 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END


  Mrv2104 08012308202D          

 36 40  0  0  1  0            999 V2000
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -5.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -6.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -6.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -6.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.4084    0.0000 O   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
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6744   -0.8310    0.0000 O   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  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
    7.9534   -1.7902    0.0000 C   0  0  1  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
    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
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  5 12  2  0  0  0  0
 13  3  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 22  1  6  0  0  0
 15 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 27  1  0  0  0  0
 33 34  1  1  0  0  0
 35 33  1  0  0  0  0
 23 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0331747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H](O)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3(C)[C@H](CC[C@@]3(O)[C@]1(O)CC=C1C[C@@H](O)CC[C@]21C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O7/c1-16(29)20-11-14-28(34)26(20,3)23(35-24(32)17-7-5-4-6-8-17)21(31)22-25(2)12-10-19(30)15-18(25)9-13-27(22,28)33/h4-9,19-23,30-31,33-34H,10-15H2,1-3H3/t19-,20+,21-,22+,23+,25-,26-,27-,28-/m0/s1

> <INCHI_KEY>
CXOUGNSVJPEZJJ-TVBWSMEMSA-N

> <FORMULA>
C28H36O7

> <MOLECULAR_WEIGHT>
484.589

> <EXACT_MASS>
484.246103499

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.67910372769025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3aS,3bS,7S,9aR,9bS,10S,11S,11aS)-1-acetyl-3a,3b,7,10-tetrahydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-11-yl benzoate

> <JCHEM_LOGP>
1.7277620143333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.77144123740884

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.906052714461206

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972429192530804

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
129.1821

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,3bS,7S,9aR,9bS,10S,11S,11aS)-1-acetyl-3a,3b,7,10-tetrahydroxy-9a,11a-dimethyl-1H,2H,3H,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-11-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-AUG-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-23         0                                  
HETATM    1  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.729  -8.500   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.206  -9.949   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.198 -11.126   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.675 -12.574   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.159 -12.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.166 -11.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.690 -10.220   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.245  -8.229   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.257  -5.652   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.725  -1.551   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+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
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    5                                                            
CONECT   13    3   14   15   18                                             
CONECT   14   13                                                            
CONECT   15   13   16   22   23                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15                                                            
CONECT   23   15   24   25   35                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   27   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   23    2   36                                             
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₇

Average Mass

484.5890 Da

Monoisotopic Mass

484.24610 Da

IUPAC Name

(1S,3aS,3bS,7S,9aR,9bS,10S,11S,11aS)-1-acetyl-3a,3b,7,10-tetrahydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-11-yl benzoate

Traditional Name

(1S,3aS,3bS,7S,9aR,9bS,10S,11S,11aS)-1-acetyl-3a,3b,7,10-tetrahydroxy-9a,11a-dimethyl-1H,2H,3H,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-11-yl benzoate

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H](O)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3(C)[C@H](CC[C@@]3(O)[C@]1(O)CC=C1C[C@@H](O)CC[C@]21C)C(C)=O

InChI Identifier

InChI=1S/C28H36O7/c1-16(29)20-11-14-28(34)26(20,3)23(35-24(32)17-7-5-4-6-8-17)21(31)22-25(2)12-10-19(30)15-18(25)9-13-27(22,28)33/h4-9,19-23,30-31,33-34H,10-15H2,1-3H3/t19-,20+,21-,22+,23+,25-,26-,27-,28-/m0/s1

InChI Key

CXOUGNSVJPEZJJ-TVBWSMEMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400.132470967 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.623333341 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400.132470967 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	1.73	ChemAxon
pKa (Strongest Acidic)	12.91	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	129.18 m³·mol⁻¹	ChemAxon
Polarizability	51.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Δ5-3β,8β,11α,14α-tetrahydroxy-12β-O-benzoylpregnane (NP0331747)

MOL for NP0331747 (Δ5-3β,8β,11α,14α-tetrahydroxy-12β-O-benzoylpregnane)

3D MOL for NP0331747 (Δ5-3β,8β,11α,14α-tetrahydroxy-12β-O-benzoylpregnane)

3D SDF for NP0331747 (Δ5-3β,8β,11α,14α-tetrahydroxy-12β-O-benzoylpregnane)

3D-SDF for NP0331747 (Δ5-3β,8β,11α,14α-tetrahydroxy-12β-O-benzoylpregnane)

PDB for NP0331747 (Δ5-3β,8β,11α,14α-tetrahydroxy-12β-O-benzoylpregnane)

3D PDB for NP0331747 (Δ5-3β,8β,11α,14α-tetrahydroxy-12β-O-benzoylpregnane)

SMILES for NP0331747 (Δ5-3β,8β,11α,14α-tetrahydroxy-12β-O-benzoylpregnane)

INCHI for NP0331747 (Δ5-3β,8β,11α,14α-tetrahydroxy-12β-O-benzoylpregnane)

Structure for NP0331747 (Δ5-3β,8β,11α,14α-tetrahydroxy-12β-O-benzoylpregnane)

3D Structure for NP0331747 (Δ5-3β,8β,11α,14α-tetrahydroxy-12β-O-benzoylpregnane)