NP-MRD: Showing NP-Card for 28-norurs-12-en-3β,17β,19α-triol (NP0332243)

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Record Information

Version

2.0

Created at

2023-12-19 16:02:57 UTC

Updated at

2024-09-03 04:18:32 UTC

NP-MRD ID

NP0332243

Natural Product DOI

https://doi.org/10.57994/1422

Secondary Accession Numbers

None

Natural Product Identification

Common Name

28-norurs-12-en-3β,17β,19α-triol

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 12192316022D          

 35 39  0  0  1  0            999 V2000
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9022   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  6  7  1  1  0  0  0
  8  6  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
 19 12  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 27  1  0  0  0  0
  3 28  1  6  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 29  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
M  END


  Mrv2104 12192316022D          

 35 39  0  0  1  0            999 V2000
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9022   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  6  7  1  1  0  0  0
  8  6  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
 19 12  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 27  1  0  0  0  0
  3 28  1  6  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 29  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332243

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@]5(O)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O3/c1-18-10-15-29(32)17-16-26(5)19(23(29)28(18,7)31)8-9-21-25(4)13-12-22(30)24(2,3)20(25)11-14-27(21,26)6/h8,18,20-23,30-32H,9-17H2,1-7H3/t18-,20+,21-,22+,23-,25+,26-,27-,28-,29+/m1/s1

> <INCHI_KEY>
NVHUQAFIRUIQIS-XRZBVIQHSA-N

> <FORMULA>
C29H48O3

> <MOLECULAR_WEIGHT>
444.7

> <EXACT_MASS>
444.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.38763026122378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-1,4a,10-triol

> <JCHEM_LOGP>
4.579161697666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.795041607676653

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.094544963834062

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782716133

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
130.6941

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-1,4a,10-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-DEC-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-23         0                                  
HETATM    1  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334   3.437   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       3.644  -0.564   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.551  -1.090   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.836  -2.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      10.574   0.770   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   35                                             
CONECT    3    2    4   28   29                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   13                                             
CONECT    7    6                                                            
CONECT    8    6    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12    6   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   27                                             
CONECT   18   17                                                            
CONECT   19   17   12   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   17                                                       
CONECT   28    3                                                            
CONECT   29    3   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34    2                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O₃

Average Mass

444.7000 Da

Monoisotopic Mass

444.36035 Da

IUPAC Name

(1R,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-1,4a,10-triol

Traditional Name

(1R,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-1,4a,10-triol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@]5(O)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C

InChI Identifier

InChI=1S/C29H48O3/c1-18-10-15-29(32)17-16-26(5)19(23(29)28(18,7)31)8-9-21-25(4)13-12-22(30)24(2,3)20(25)11-14-27(21,26)6/h8,18,20-23,30-32H,9-17H2,1-7H3/t18-,20+,21-,22+,23-,25+,26-,27-,28-,29+/m1/s1

InChI Key

NVHUQAFIRUIQIS-XRZBVIQHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl3, experimental)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700.204323735, CDCl₃, simulated)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
deserta		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	4.58	ChemAxon
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	130.69 m³·mol⁻¹	ChemAxon
Polarizability	53.39 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

Ren X, Yuan X, Chen YY, Zhang QZ, Tan CL, Kang JJ, Luo SH, Liu Y, Guo K, Li SH: New triterpenoids from the aerial parts of the Uygur medicine Salvia deserta. J Asian Nat Prod Res. 2024 Jan;26(1):78-90. doi: 10.1080/10286020.2023.2289595. Epub 2023 Dec 9. [PubMed:38069835 ]

Showing NP-Card for 28-norurs-12-en-3β,17β,19α-triol (NP0332243)

MOL for NP0332243 (28-norurs-12-en-3β,17β,19α-triol)

3D MOL for NP0332243 (28-norurs-12-en-3β,17β,19α-triol)

3D SDF for NP0332243 (28-norurs-12-en-3β,17β,19α-triol)

3D-SDF for NP0332243 (28-norurs-12-en-3β,17β,19α-triol)

PDB for NP0332243 (28-norurs-12-en-3β,17β,19α-triol)

3D PDB for NP0332243 (28-norurs-12-en-3β,17β,19α-triol)

SMILES for NP0332243 (28-norurs-12-en-3β,17β,19α-triol)

INCHI for NP0332243 (28-norurs-12-en-3β,17β,19α-triol)

Structure for NP0332243 (28-norurs-12-en-3β,17β,19α-triol)

3D Structure for NP0332243 (28-norurs-12-en-3β,17β,19α-triol)