NP-MRD: Showing NP-Card for 3-{[9b-formyl-4-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid (NP0311065)

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Record Information

Version

2.0

Created at

2022-09-11 06:49:04 UTC

Updated at

2022-09-11 06:49:04 UTC

NP-MRD ID

NP0311065

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[9b-formyl-4-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid

Description

3-{[1-Formyl-9-hydroxy-14-(4-hydroxy-6-methylhept-5-en-2-yl)-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-3-oxopropanoic acid belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. 3-{[9b-formyl-4-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid is found in Momordica charantia. 3-{[1-Formyl-9-hydroxy-14-(4-hydroxy-6-methylhept-5-en-2-yl)-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-3-oxopropanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151519092D          

 40 43  0  0  0  0            999 V2000
   -2.6962    0.0341    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


  Mrv1533004151519092D          

 40 43  0  0  0  0            999 V2000
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   -3.0071   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6543    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716    0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -3.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813   -4.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374   -4.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 20 34  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 10 37  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0311065

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(O)C=C(C)C)C1CCC2(C)C3C(O)C=C4C(CCC(OC(=O)CC(O)=O)C4(C)C)C3(CCC12C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O7/c1-19(2)14-21(35)15-20(3)22-10-11-32(7)29-25(36)16-24-23(33(29,18-34)13-12-31(22,32)6)8-9-26(30(24,4)5)40-28(39)17-27(37)38/h14,16,18,20-23,25-26,29,35-36H,8-13,15,17H2,1-7H3,(H,37,38)

> <INCHI_KEY>
FBVRGVBJFOCJIL-UHFFFAOYSA-N

> <FORMULA>
C33H50O7

> <MOLECULAR_WEIGHT>
558.756

> <EXACT_MASS>
558.35565395

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
63.89074565195629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[1-formyl-9-hydroxy-14-(4-hydroxy-6-methylhept-5-en-2-yl)-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
4.733092144666667

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.515554216368102

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9725986794868087

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3450498722112418

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
154.05269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[1-formyl-9-hydroxy-14-(4-hydroxy-6-methylhept-5-en-2-yl)-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      -5.033   0.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.139  -1.573   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.504   1.069   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -9.610  -0.568   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.555   0.648   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.080   0.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.974   2.074   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.559  -6.874   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.490  -5.603   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.497  -6.781   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.006  -5.874   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.529  -7.323   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.045  -7.594   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.536  -8.500   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11   37                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   37                                             
CONECT   14   13                                                            
CONECT   15   13   16   34                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   23   19   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   20   15   35   39                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   10   13   38                                             
CONECT   38   37                                                            
CONECT   39   34   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
3-{[1-formyl-9-hydroxy-14-(4-hydroxy-6-methylhept-5-en-2-yl)-6,6,11,15-tetramethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}-3-oxopropanoate	Generator
3-{[1-formyl-9-hydroxy-14-(4-hydroxy-6-methylhept-5-en-2-yl)-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3-oxopropanoate	Generator

Chemical Formula

C₃₃H₅₀O₇

Average Mass

558.7560 Da

Monoisotopic Mass

558.35565 Da

IUPAC Name

3-{[1-formyl-9-hydroxy-14-(4-hydroxy-6-methylhept-5-en-2-yl)-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3-oxopropanoic acid

Traditional Name

3-{[1-formyl-9-hydroxy-14-(4-hydroxy-6-methylhept-5-en-2-yl)-6,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

CC(CC(O)C=C(C)C)C1CCC2(C)C3C(O)C=C4C(CCC(OC(=O)CC(O)=O)C4(C)C)C3(CCC12C)C=O

InChI Identifier

InChI=1S/C33H50O7/c1-19(2)14-21(35)15-20(3)22-10-11-32(7)29-25(36)16-24-23(33(29,18-34)13-12-31(22,32)6)8-9-26(30(24,4)5)40-28(39)17-27(37)38/h14,16,18,20-23,25-26,29,35-36H,8-13,15,17H2,1-7H3,(H,37,38)

InChI Key

FBVRGVBJFOCJIL-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
Momordica charantia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

Cucurbitacin skeleton
Triterpenoid
23-hydroxysteroid
Steroid ester
19-oxosteroid
Hydroxysteroid
Oxosteroid
7-hydroxysteroid
Delta-5-steroid
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Aldehyde
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	4.86	ALOGPS
logP	4.73	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	154.05 m³·mol⁻¹	ChemAxon
Polarizability	63.89 Å³	ChemAxon
Number of Rings	4	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[9b-formyl-4-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid (NP0311065)

MOL for NP0311065 (3-{[9b-formyl-4-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D MOL for NP0311065 (3-{[9b-formyl-4-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D SDF for NP0311065 (3-{[9b-formyl-4-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D-SDF for NP0311065 (3-{[9b-formyl-4-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

PDB for NP0311065 (3-{[9b-formyl-4-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D PDB for NP0311065 (3-{[9b-formyl-4-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

SMILES for NP0311065 (3-{[9b-formyl-4-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

INCHI for NP0311065 (3-{[9b-formyl-4-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

Structure for NP0311065 (3-{[9b-formyl-4-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D Structure for NP0311065 (3-{[9b-formyl-4-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)