NP-MRD: Showing NP-Card for [(1r,3s,3ar,5as,5bs,6s,7ar,9r,10r,11as,13ar,13br)-1,6,9,10-tetrahydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate (NP0243376)

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Record Information

Version

2.0

Created at

2022-09-07 03:54:42 UTC

Updated at

2022-09-07 03:54:42 UTC

NP-MRD ID

NP0243376

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3s,3ar,5as,5bs,6s,7ar,9r,10r,11as,13ar,13br)-1,6,9,10-tetrahydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate

Description

Rubianol-d belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [(1r,3s,3ar,5as,5bs,6s,7ar,9r,10r,11as,13ar,13br)-1,6,9,10-tetrahydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate is found in Rubia yunnanensis. Based on a literature review very few articles have been published on rubianol-d.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072205542D          

 38 42  0  0  1  0            999 V2000
    5.6042    3.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283    3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7474    3.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.0579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8607    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.0830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2109    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3643    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4157   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3816   -0.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1979   -1.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    0.8741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6880    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288    2.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687    1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9410   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.2956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1322   -1.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9353    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    1.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5611    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.8162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8093    2.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17  6  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 12 25  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
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  6  0  0  0
M  END


  Mrv1652309072205542D          

 38 42  0  0  1  0            999 V2000
    5.6042    3.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283    3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7474    3.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.0579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8607    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.0830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2109    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3643    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4157   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3816   -0.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1979   -1.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    0.8741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6880    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288    2.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687    1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9410   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.2956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1322   -1.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9353    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    1.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5611    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.8162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8093    2.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17  6  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 12 25  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
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0243376

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@]4(C)C3=CC[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O6/c1-17(2)20-13-22(35)26-31(8)10-9-19-25(30(31,7)11-12-32(20,26)16-38-18(3)33)21(34)14-24-28(4,5)27(37)23(36)15-29(19,24)6/h9,17,20-27,34-37H,10-16H2,1-8H3/t20-,21-,22+,23+,24-,25-,26+,27-,29+,30-,31+,32+/m0/s1

> <INCHI_KEY>
JBMKRBYWTDYYDW-AOKBUDSNSA-N

> <FORMULA>
C32H52O6

> <MOLECULAR_WEIGHT>
532.762

> <EXACT_MASS>
532.376389394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.04157332393214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2S,5R,6S,8R,9R,10R,14S,16R,17R,19R,21S)-8,16,17,21-tetrahydroxy-2,10,14,18,18-pentamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-5-yl]methyl acetate

> <JCHEM_LOGP>
2.8580338633333318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.727789630412726

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.601061490908915

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44731428693398356

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
147.4535

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,5R,6S,8R,9R,10R,14S,16R,17R,19R,21S)-8,16,17,21-tetrahydroxy-6-isopropyl-2,10,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-5-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.461   7.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.066   5.855   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.595   5.671   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.142   4.623   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.747   3.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.823   1.975   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.073   3.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.534   3.343   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.743   2.022   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.994   3.367   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.204   2.045   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.413   0.723   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.163  -0.622   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.703  -0.645   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.493   0.676   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.243  -0.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.033   0.653   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.046  -0.507   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.703  -2.008   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.462   0.098   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.324   1.632   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.484   2.645   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.187   4.156   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.941   2.146   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.874   0.747   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.623  -0.599   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.083  -0.575   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.543  -0.552   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.247  -1.874   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.206   0.793   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.746   0.817   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.584   2.115   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.855   2.664   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.875   3.628   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.124   2.092   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.914   3.414   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.454   3.390   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.244   4.712   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   17   21                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9   12   37                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   16   17                                             
CONECT   16   15                                                            
CONECT   17   15    6   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20    6   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   12   26   27   35                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   25   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   11   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

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Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₆

Average Mass

532.7620 Da

Monoisotopic Mass

532.37639 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@]4(C)C3=CC[C@]21C

InChI Identifier

InChI=1S/C32H52O6/c1-17(2)20-13-22(35)26-31(8)10-9-19-25(30(31,7)11-12-32(20,26)16-38-18(3)33)21(34)14-24-28(4,5)27(37)23(36)15-29(19,24)6/h9,17,20-27,34-37H,10-16H2,1-8H3/t20-,21-,22+,23+,24-,25-,26+,27-,29+,30-,31+,32+/m0/s1

InChI Key

JBMKRBYWTDYYDW-AOKBUDSNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rubia yunnanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid ester
15-hydroxysteroid
1-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Steroid
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

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

10258198

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21629625

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,3s,3ar,5as,5bs,6s,7ar,9r,10r,11as,13ar,13br)-1,6,9,10-tetrahydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate (NP0243376)

MOL for NP0243376 ([(1r,3s,3ar,5as,5bs,6s,7ar,9r,10r,11as,13ar,13br)-1,6,9,10-tetrahydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

3D MOL for NP0243376 ([(1r,3s,3ar,5as,5bs,6s,7ar,9r,10r,11as,13ar,13br)-1,6,9,10-tetrahydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

3D SDF for NP0243376 ([(1r,3s,3ar,5as,5bs,6s,7ar,9r,10r,11as,13ar,13br)-1,6,9,10-tetrahydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

3D-SDF for NP0243376 ([(1r,3s,3ar,5as,5bs,6s,7ar,9r,10r,11as,13ar,13br)-1,6,9,10-tetrahydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

PDB for NP0243376 ([(1r,3s,3ar,5as,5bs,6s,7ar,9r,10r,11as,13ar,13br)-1,6,9,10-tetrahydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

3D PDB for NP0243376 ([(1r,3s,3ar,5as,5bs,6s,7ar,9r,10r,11as,13ar,13br)-1,6,9,10-tetrahydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

SMILES for NP0243376 ([(1r,3s,3ar,5as,5bs,6s,7ar,9r,10r,11as,13ar,13br)-1,6,9,10-tetrahydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

INCHI for NP0243376 ([(1r,3s,3ar,5as,5bs,6s,7ar,9r,10r,11as,13ar,13br)-1,6,9,10-tetrahydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

Structure for NP0243376 ([(1r,3s,3ar,5as,5bs,6s,7ar,9r,10r,11as,13ar,13br)-1,6,9,10-tetrahydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

3D Structure for NP0243376 ([(1r,3s,3ar,5as,5bs,6s,7ar,9r,10r,11as,13ar,13br)-1,6,9,10-tetrahydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)