NP-MRD: Showing NP-Card for 6-{7-[(2-carboxyacetyl)oxy]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-methylideneheptanoic acid (NP0200545)

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Record Information

Version

2.0

Created at

2022-09-04 19:24:43 UTC

Updated at

2022-09-04 19:24:43 UTC

NP-MRD ID

NP0200545

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{7-[(2-carboxyacetyl)oxy]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-methylideneheptanoic acid

Description

6-{5-[(2-Carboxyacetyl)oxy]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}-2-methyl-3-methylideneheptanoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 6-{7-[(2-carboxyacetyl)oxy]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-methylideneheptanoic acid is found in Fomitopsis betulina. 6-{5-[(2-Carboxyacetyl)oxy]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}-2-methyl-3-methylideneheptanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171523052D          

 41 44  0  0  0  0            999 V2000
   -0.1256   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004171523052D          

 41 44  0  0  0  0            999 V2000
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    0.5889   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -4.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -5.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -4.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263   -4.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -4.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -4.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307   -4.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -4.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -5.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -6.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -6.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -6.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -5.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -5.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -5.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -6.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -6.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765   -6.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286   -6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355   -6.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9876   -5.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7326   -5.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945   -6.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3466   -5.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1536   -5.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0916   -4.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -5.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -5.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024   -4.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047   -4.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 12 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200545

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(=C)C(C)C(O)=O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CCC(OC(=O)CC(O)=O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O7/c1-19(21(3)30(39)40)9-10-20(2)22-13-16-33(7)23-11-12-25-31(4,5)27(41-29(38)18-28(36)37)14-15-32(25,6)24(23)17-26(35)34(22,33)8/h20-22,25-27,35H,1,9-18H2,2-8H3,(H,36,37)(H,39,40)

> <INCHI_KEY>
HMOMGSPWDYKCAH-UHFFFAOYSA-N

> <FORMULA>
C34H52O7

> <MOLECULAR_WEIGHT>
572.783

> <EXACT_MASS>
572.371304014

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.75825118576952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{5-[(2-carboxyacetyl)oxy]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-3-methylideneheptanoic acid

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
6.089893493999999

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.706258749470999

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.08785915409213

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2949703308551378

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
156.72320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{5-[(2-carboxyacetyl)oxy]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-3-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.234 -11.815   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.234 -10.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.099  -9.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.433 -10.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.767  -9.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.767  -7.965   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.100 -10.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.100 -11.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.434  -9.505   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.768 -10.275   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.434  -7.965   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.568  -9.505   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.729  -7.974   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.235  -7.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.005  -8.987   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.911  -7.741   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.512  -9.308   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.988 -10.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.957 -11.917   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.451 -11.596   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.420 -12.741   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.975 -10.132   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.830 -11.162   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.494 -11.092   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.464 -12.237   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.970 -12.557   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.476 -12.877   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.507 -11.733   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -12.013 -12.053   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -13.043 -10.908   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -12.568  -9.444   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -14.550 -11.229   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -15.580 -10.084   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -17.087 -10.404   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -15.104  -8.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.031 -10.268   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.556 -10.054   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.085  -8.729   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.524  -9.948   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.049  -8.483   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.542  -8.163   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   22                                             
CONECT   16   15                                                            
CONECT   17   15   18   41                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   12   15   23                                             
CONECT   23   22                                                            
CONECT   24   18   25   26   39                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   28   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   24   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   17                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
6-{5-[(2-carboxyacetyl)oxy]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl}-2-methyl-3-methylideneheptanoate	Generator
6-{5-[(2-carboxyacetyl)oxy]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-3-methylideneheptanoate	Generator

Chemical Formula

C₃₄H₅₂O₇

Average Mass

572.7830 Da

Monoisotopic Mass

572.37130 Da

IUPAC Name

6-{5-[(2-carboxyacetyl)oxy]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-3-methylideneheptanoic acid

Traditional Name

6-{5-[(2-carboxyacetyl)oxy]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-3-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=C)C(C)C(O)=O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CCC(OC(=O)CC(O)=O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C34H52O7/c1-19(21(3)30(39)40)9-10-20(2)22-13-16-33(7)23-11-12-25-31(4,5)27(41-29(38)18-28(36)37)14-15-32(25,6)24(23)17-26(35)34(22,33)8/h20-22,25-27,35H,1,9-18H2,2-8H3,(H,36,37)(H,39,40)

InChI Key

HMOMGSPWDYKCAH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fomitopsis betulina	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
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
12-hydroxysteroid
Hydroxysteroid
Steroid
Tricarboxylic acid or derivatives
1,3-dicarbonyl compound
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
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	5.35	ALOGPS
logP	6.09	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-0.29	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.72 m³·mol⁻¹	ChemAxon
Polarizability	65.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

73805211

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{7-[(2-carboxyacetyl)oxy]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-methylideneheptanoic acid (NP0200545)

MOL for NP0200545 (6-{7-[(2-carboxyacetyl)oxy]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-methylideneheptanoic acid)

3D MOL for NP0200545 (6-{7-[(2-carboxyacetyl)oxy]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-methylideneheptanoic acid)

3D SDF for NP0200545 (6-{7-[(2-carboxyacetyl)oxy]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-methylideneheptanoic acid)

3D-SDF for NP0200545 (6-{7-[(2-carboxyacetyl)oxy]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-methylideneheptanoic acid)

PDB for NP0200545 (6-{7-[(2-carboxyacetyl)oxy]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-methylideneheptanoic acid)

3D PDB for NP0200545 (6-{7-[(2-carboxyacetyl)oxy]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-methylideneheptanoic acid)

SMILES for NP0200545 (6-{7-[(2-carboxyacetyl)oxy]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-methylideneheptanoic acid)

INCHI for NP0200545 (6-{7-[(2-carboxyacetyl)oxy]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-methylideneheptanoic acid)

Structure for NP0200545 (6-{7-[(2-carboxyacetyl)oxy]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-methylideneheptanoic acid)

3D Structure for NP0200545 (6-{7-[(2-carboxyacetyl)oxy]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-methylideneheptanoic acid)