NP-MRD: Showing NP-Card for (3ar,3bs,5ar,9as,9bs)-1-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthrene-2,7-dione (NP0329777)

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Record Information

Version

1.0

Created at

2022-09-12 14:29:33 UTC

Updated at

2022-09-12 14:29:34 UTC

NP-MRD ID

NP0329777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3ar,3bs,5ar,9as,9bs)-1-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthrene-2,7-dione

Description

CHEMBL3632941 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3ar,3bs,5ar,9as,9bs)-1-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthrene-2,7-dione is found in Alisma plantago-aquatica. Based on a literature review very few articles have been published on CHEMBL3632941.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122216292D          

 35 38  0  0  1  0            999 V2000
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.5419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0332   -2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9702   -4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -3.6917    0.0000 O   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END


  Mrv1652309122216292D          

 35 38  0  0  1  0            999 V2000
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.5419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0332   -2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9702   -4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -3.6917    0.0000 O   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0329777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC(=O)[C@H](O)C(C)(C)O)C1=C2C=C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-17(15-19(31)25(34)27(4,5)35)24-18-9-10-22-28(6)13-12-23(33)26(2,3)21(28)11-14-29(22,7)30(18,8)16-20(24)32/h9-10,17,21-22,25,34-35H,11-16H2,1-8H3/t17-,21+,22+,25+,28+,29+,30+/m1/s1

> <INCHI_KEY>
GHJSMGTZWLBPHU-DSAUVPRUSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.677

> <EXACT_MASS>
484.318874517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.09605228764464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,7R,10S,11R)-14-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-14,16-diene-5,13-dione

> <JCHEM_LOGP>
4.436991278999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.976653249148175

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.291348318447012

> <JCHEM_PKA_STRONGEST_BASIC>
-3.16850433381756

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
138.34390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7R,10S,11R)-14-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-14,16-diene-5,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.690  -2.668   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.109  -1.241   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.215  -2.878   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.795  -4.305   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.160  -1.662   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.105  -0.447   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.376  -2.608   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.944  -0.717   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.312  -7.735   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.678  -7.823   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.150  -6.891   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    2   13   34                                                  
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   19   26                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   17   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   16   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   13   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   12   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₅

Average Mass

484.6770 Da

Monoisotopic Mass

484.31887 Da

IUPAC Name

(1S,2S,7R,10S,11R)-14-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-14,16-diene-5,13-dione

Traditional Name

(1S,2S,7R,10S,11R)-14-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-14,16-diene-5,13-dione

CAS Registry Number

Not Available

SMILES

C[C@H](CC(=O)[C@H](O)C(C)(C)O)C1=C2C=C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O

InChI Identifier

InChI=1S/C30H44O5/c1-17(15-19(31)25(34)27(4,5)35)24-18-9-10-22-28(6)13-12-23(33)26(2,3)21(28)11-14-29(22,7)30(18,8)16-20(24)32/h9-10,17,21-22,25,34-35H,11-16H2,1-8H3/t17-,21+,22+,25+,28+,29+,30+/m1/s1

InChI Key

GHJSMGTZWLBPHU-DSAUVPRUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alisma plantago-aquatica	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
25-hydroxysteroid
24-hydroxysteroid
23-oxosteroid
3-oxosteroid
3-oxo-5-alpha-steroid
Oxosteroid
16-oxosteroid
Steroid
Acyloin
Beta-hydroxy ketone
Monosaccharide
Alpha-hydroxy ketone
Tertiary alcohol
Ketone
Cyclic ketone
1,2-diol
Secondary alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
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
logP	4.44	ChemAxon
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.34 m³·mol⁻¹	ChemAxon
Polarizability	55.1 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58942865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122194860

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3ar,3bs,5ar,9as,9bs)-1-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthrene-2,7-dione (NP0329777)

MOL for NP0329777 ((3ar,3bs,5ar,9as,9bs)-1-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthrene-2,7-dione)

3D MOL for NP0329777 ((3ar,3bs,5ar,9as,9bs)-1-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthrene-2,7-dione)

3D SDF for NP0329777 ((3ar,3bs,5ar,9as,9bs)-1-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthrene-2,7-dione)

3D-SDF for NP0329777 ((3ar,3bs,5ar,9as,9bs)-1-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthrene-2,7-dione)

PDB for NP0329777 ((3ar,3bs,5ar,9as,9bs)-1-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthrene-2,7-dione)

3D PDB for NP0329777 ((3ar,3bs,5ar,9as,9bs)-1-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthrene-2,7-dione)

SMILES for NP0329777 ((3ar,3bs,5ar,9as,9bs)-1-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthrene-2,7-dione)

INCHI for NP0329777 ((3ar,3bs,5ar,9as,9bs)-1-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthrene-2,7-dione)

Structure for NP0329777 ((3ar,3bs,5ar,9as,9bs)-1-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthrene-2,7-dione)

3D Structure for NP0329777 ((3ar,3bs,5ar,9as,9bs)-1-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh-cyclopenta[a]phenanthrene-2,7-dione)