NP-MRD: Showing NP-Card for 1-(5-ethyl-6-methylhept-3-en-2-yl)-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3a-yl 3,4-dimethoxybenzoate (NP0197903)

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Record Information

Version

2.0

Created at

2022-09-04 16:15:36 UTC

Updated at

2022-09-04 16:15:36 UTC

NP-MRD ID

NP0197903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(5-ethyl-6-methylhept-3-en-2-yl)-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3a-yl 3,4-dimethoxybenzoate

Description

14-(5-Ethyl-6-methylhept-3-en-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-11-yl 3,4-dimethoxybenzoate belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 1-(5-ethyl-6-methylhept-3-en-2-yl)-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3a-yl 3,4-dimethoxybenzoate is found in Phyla nodiflora. Based on a literature review very few articles have been published on 14-(5-ethyl-6-methylhept-3-en-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-11-yl 3,4-dimethoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218152D          

 43 47  0  0  0  0            999 V2000
   -0.5116   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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 33 80  1  0
 33 81  1  0
 35 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  6
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
M  END


  Mrv1652309042218152D          

 43 47  0  0  0  0            999 V2000
   -0.5116   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -0.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -0.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666    2.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718    3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563    1.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.6894    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 15 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  8 39  1  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C=CC(C)C1CCC2(OC(=O)C3=CC=C(OC)C(OC)=C3)C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O5/c1-9-26(24(2)3)11-10-25(4)30-18-21-38(43-35(40)27-12-15-33(41-7)34(22-27)42-8)32-14-13-28-23-29(39)16-19-36(28,5)31(32)17-20-37(30,38)6/h10-13,15,22,24-26,29-32,39H,9,14,16-21,23H2,1-8H3

> <INCHI_KEY>
RYVUPWPGCIDDST-UHFFFAOYSA-N

> <FORMULA>
C38H56O5

> <MOLECULAR_WEIGHT>
592.861

> <EXACT_MASS>
592.412774903

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.4611318805657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylhept-3-en-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-11-yl 3,4-dimethoxybenzoate

> <JCHEM_LOGP>
8.581166417666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289500978263

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3969749142029197

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
175.08220000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylhept-3-en-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-11-yl 3,4-dimethoxybenzoate

> <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      -0.955  -2.378   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.571  -2.589   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.151  -4.015   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.676  -4.226   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.048  -0.686   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.569  -1.115   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.417   0.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.307   1.876   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.676   3.371   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.155   3.799   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.524   5.294   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.414   6.361   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.266   2.732   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.745   3.160   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.855   2.093   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.897   1.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.320  -5.020   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   39                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   25   39                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   15                                                       
CONECT   25   11   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   28   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   25   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38    8   11   40                                             
CONECT   40   39                                                            
CONECT   41    3   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
14-(5-Ethyl-6-methylhept-3-en-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-11-yl 3,4-dimethoxybenzoic acid	Generator

Chemical Formula

C₃₈H₅₆O₅

Average Mass

592.8610 Da

Monoisotopic Mass

592.41277 Da

IUPAC Name

14-(5-ethyl-6-methylhept-3-en-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-11-yl 3,4-dimethoxybenzoate

Traditional Name

14-(5-ethyl-6-methylhept-3-en-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-11-yl 3,4-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

CCC(C=CC(C)C1CCC2(OC(=O)C3=CC=C(OC)C(OC)=C3)C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C

InChI Identifier

InChI=1S/C38H56O5/c1-9-26(24(2)3)11-10-25(4)30-18-21-38(43-35(40)27-12-15-33(41-7)34(22-27)42-8)32-14-13-28-23-29(39)16-19-36(28,5)31(32)17-20-37(30,38)6/h10-13,15,22,24-26,29-32,39H,9,14,16-21,23H2,1-8H3

InChI Key

RYVUPWPGCIDDST-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
Lippia nodiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Stigmastane-skeleton
Triterpenoid
Hydrolyzable tannin
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Tannin
M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
O-dimethoxybenzene
Dimethoxybenzene
Benzoate ester
Benzoic acid or derivatives
Phenol ether
Anisole
Phenoxy compound
Methoxybenzene
Benzoyl
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	8.58	ChemAxon
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	175.08 m³·mol⁻¹	ChemAxon
Polarizability	69.46 Å³	ChemAxon
Number of Rings	5	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

162848653

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(5-ethyl-6-methylhept-3-en-2-yl)-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3a-yl 3,4-dimethoxybenzoate (NP0197903)

MOL for NP0197903 (1-(5-ethyl-6-methylhept-3-en-2-yl)-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3a-yl 3,4-dimethoxybenzoate)

3D MOL for NP0197903 (1-(5-ethyl-6-methylhept-3-en-2-yl)-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3a-yl 3,4-dimethoxybenzoate)

3D SDF for NP0197903 (1-(5-ethyl-6-methylhept-3-en-2-yl)-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3a-yl 3,4-dimethoxybenzoate)

3D-SDF for NP0197903 (1-(5-ethyl-6-methylhept-3-en-2-yl)-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3a-yl 3,4-dimethoxybenzoate)

PDB for NP0197903 (1-(5-ethyl-6-methylhept-3-en-2-yl)-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3a-yl 3,4-dimethoxybenzoate)

3D PDB for NP0197903 (1-(5-ethyl-6-methylhept-3-en-2-yl)-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3a-yl 3,4-dimethoxybenzoate)

SMILES for NP0197903 (1-(5-ethyl-6-methylhept-3-en-2-yl)-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3a-yl 3,4-dimethoxybenzoate)

INCHI for NP0197903 (1-(5-ethyl-6-methylhept-3-en-2-yl)-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3a-yl 3,4-dimethoxybenzoate)

Structure for NP0197903 (1-(5-ethyl-6-methylhept-3-en-2-yl)-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3a-yl 3,4-dimethoxybenzoate)

3D Structure for NP0197903 (1-(5-ethyl-6-methylhept-3-en-2-yl)-7-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3a-yl 3,4-dimethoxybenzoate)