NP-MRD: Showing NP-Card for 3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-hydroxy-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid (NP0187314)

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Record Information

Version

2.0

Created at

2022-09-04 03:26:50 UTC

Updated at

2022-09-04 03:26:51 UTC

NP-MRD ID

NP0187314

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-hydroxy-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid

Description

3-{[(1R,2R,5R,7R,10R,11S,14R,15S,16R)-16-hydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-3-oxopropanoic acid belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. 3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-hydroxy-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid is found in Betula glandulosa. Based on a literature review very few articles have been published on 3-{[(1R,2R,5R,7R,10R,11S,14R,15S,16R)-16-hydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-3-oxopropanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042205262D          

 40 44  0  0  1  0            999 V2000
   -2.2713   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042205262D          

 40 44  0  0  1  0            999 V2000
   -2.2713   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -0.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -1.2184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -1.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  2  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
    1.3784   -3.8744    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
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0009   -1.1854    0.0000 O   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  2  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  1  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
    7.1540   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661   -2.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -0.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2176   -1.5712    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
    2.5309   -4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -1.9944    0.0000 O   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
  2  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 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
 20 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 38  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  6  0  0  0
  8 40  1  0  0  0  0
  5 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0187314

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)[C@H]1CC[C@H](O1)[C@@H]1CC[C@]2(C)[C@@]1(C)[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](OC(=O)CC(O)=O)C(C)(C)[C@@H]3CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O7/c1-28(2)21-12-15-31(6)22(30(21,5)14-13-24(28)40-27(37)18-26(35)36)17-23(34)33(8)19(11-16-32(31,33)7)20-9-10-25(39-20)29(3,4)38/h19-25,34,38H,9-18H2,1-8H3,(H,35,36)/t19-,20-,21-,22+,23+,24+,25+,30-,31+,32-,33+/m0/s1

> <INCHI_KEY>
IGHWTCFJWYWSDY-BLMMWBQISA-N

> <FORMULA>
C33H54O7

> <MOLECULAR_WEIGHT>
562.788

> <EXACT_MASS>
562.386954079

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
63.6812528629999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(1R,2R,5R,7R,10R,11S,14R,15S,16R)-16-hydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3-oxopropanoic acid

> <JCHEM_LOGP>
4.983980604666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.16401539510786

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2945393632214

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9428236476486562

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
151.32889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,2R,5R,7R,10R,11S,14R,15S,16R)-16-hydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.240  -1.418   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.761  -1.846   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.189  -3.326   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.332  -0.367   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.281  -2.274   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.065  -1.329   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.209  -2.193   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.158  -7.782   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.735  -2.213   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.354  -5.288   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.870  -5.559   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.831  -3.839   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.824  -2.662   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.300  -1.214   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      15.340  -2.933   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.724  -7.984   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.758  -3.723   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   40                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   38                                             
CONECT   13   12                                                            
CONECT   14   12    9   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   38                                                  
CONECT   20   19   21   22   35                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   24   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   20   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   19   12   39                                             
CONECT   39   38                                                            
CONECT   40    8    5                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Value	Source
3-{[(1R,2R,5R,7R,10R,11S,14R,15S,16R)-16-hydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-3-oxopropanoate	Generator

Chemical Formula

C₃₃H₅₄O₇

Average Mass

562.7880 Da

Monoisotopic Mass

562.38695 Da

IUPAC Name

3-{[(1R,2R,5R,7R,10R,11S,14R,15S,16R)-16-hydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3-oxopropanoic acid

Traditional Name

3-{[(1R,2R,5R,7R,10R,11S,14R,15S,16R)-16-hydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@H]1CC[C@H](O1)[C@@H]1CC[C@]2(C)[C@@]1(C)[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](OC(=O)CC(O)=O)C(C)(C)[C@@H]3CC[C@@]21C

InChI Identifier

InChI=1S/C33H54O7/c1-28(2)21-12-15-31(6)22(30(21,5)14-13-24(28)40-27(37)18-26(35)36)17-23(34)33(8)19(11-16-32(31,33)7)20-9-10-25(39-20)29(3,4)38/h19-25,34,38H,9-18H2,1-8H3,(H,35,36)/t19-,20-,21-,22+,23+,24+,25+,30-,31+,32-,33+/m0/s1

InChI Key

IGHWTCFJWYWSDY-BLMMWBQISA-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
Betula glandulosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
14-alpha-methylsteroid
12-hydroxysteroid
Hydroxysteroid
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	4.98	ChemAxon
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	151.33 m³·mol⁻¹	ChemAxon
Polarizability	63.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

162935309

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-hydroxy-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid (NP0187314)

MOL for NP0187314 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-hydroxy-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D MOL for NP0187314 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-hydroxy-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D SDF for NP0187314 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-hydroxy-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D-SDF for NP0187314 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-hydroxy-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

PDB for NP0187314 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-hydroxy-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D PDB for NP0187314 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-hydroxy-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

SMILES for NP0187314 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-hydroxy-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

INCHI for NP0187314 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-hydroxy-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

Structure for NP0187314 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-hydroxy-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D Structure for NP0187314 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-hydroxy-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)