NP-MRD: Showing NP-Card for 2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1h,2h,3h,4h,4ah,5h,6h,6ah,9h,10h,11h,12h-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0311898)

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Record Information

Version

2.0

Created at

2022-09-11 08:12:44 UTC

Updated at

2022-09-11 08:12:45 UTC

NP-MRD ID

NP0311898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1h,2h,3h,4h,4ah,5h,6h,6ah,9h,10h,11h,12h-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-{[10-(5-Ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1H,2H,3H,4H,4aH,5H,6H,6aH,9H,10H,11H,12H,13bH-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1h,2h,3h,4h,4ah,5h,6h,6ah,9h,10h,11h,12h-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Bacopa monnieri. 2-{[10-(5-Ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1H,2H,3H,4H,4aH,5H,6H,6aH,9H,10H,11H,12H,13bH-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251503432D          

 41 44  0  0  0  0            999 V2000
    3.4178    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 39  1  0  0  0  0
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M  END

     RDKit          3D

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 36 90  1  0
 37 91  1  6
 38 92  1  0
 38 93  1  0
 38 94  1  0
 19 70  1  6
 21 71  1  1
 22 72  1  0
 22 73  1  0
 23 74  1  0
 24 75  1  1
 25 76  1  0
 26 77  1  1
 27 78  1  0
 28 79  1  6
 29 80  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
M  END


  Mrv1533004251503432D          

 41 44  0  0  0  0            999 V2000
    3.4178    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553   -0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947   -2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947   -0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216    3.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    3.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    5.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    6.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    6.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    7.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    7.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    6.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    6.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    5.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    4.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -2.0609    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  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
 10  9  1  4  0  0  0
 10 11  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 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  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CCC(C)C1CC=CC2CCC3CC(CCC3(C)\C2=C\CC1C)OC1OC(CO)C(O)C(O)C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O6/c1-7-24(21(2)3)13-11-22(4)28-10-8-9-25-14-15-26-19-27(17-18-35(26,6)29(25)16-12-23(28)5)40-34-33(39)32(38)31(37)30(20-36)41-34/h8-9,16,21-28,30-34,36-39H,7,10-15,17-20H2,1-6H3/b9-8?,29-16+

> <INCHI_KEY>
UXYOSTCCNCPSRB-ZAKSCSTMSA-N

> <FORMULA>
C35H60O6

> <MOLECULAR_WEIGHT>
576.859

> <EXACT_MASS>
576.438989652

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
69.65741662690151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1H,2H,3H,4H,4aH,5H,6H,6aH,9H,10H,11H,12H,13bH-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
6.82

> <JCHEM_LOGP>
6.477516506000001

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20009576999281

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210576076737308

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835415256625

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
165.27650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1H,2H,3H,4H,4aH,5H,6H,6aH,9H,10H,11H,12H-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       6.380   0.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.840   0.154   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.070  -1.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530  -1.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.760  -2.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.220  -2.513   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.550  -3.847   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.550  -1.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.067  -1.447   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.400  -0.677   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.927   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.400   2.217   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.734   2.987   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.734   4.527   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.400   5.297   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.400   6.837   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.067   7.607   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.733   6.837   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.733   5.297   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.067   4.527   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.733   3.757   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.067   2.987   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.550   2.720   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.440   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.440   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.887  -0.527   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.067   9.147   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.733   9.917   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.733  11.457   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.601  12.227   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.601  13.767   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.733  14.537   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.934  11.457   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.268  12.227   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.934   9.917   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.268   9.147   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.601   9.147   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.601   7.607   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.840  -2.513   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.380  -2.513   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.070  -3.847   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   12   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    8   26                                                  
CONECT   26   25                                                            
CONECT   27   17   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39    3   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₀O₆

Average Mass

576.8590 Da

Monoisotopic Mass

576.43899 Da

IUPAC Name

2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1H,2H,3H,4H,4aH,5H,6H,6aH,9H,10H,11H,12H,13bH-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1H,2H,3H,4H,4aH,5H,6H,6aH,9H,10H,11H,12H-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CCC(CCC(C)C1CC=CC2CCC3CC(CCC3(C)\C2=C\CC1C)OC1OC(CO)C(O)C(O)C1O)C(C)C

InChI Identifier

InChI=1S/C35H60O6/c1-7-24(21(2)3)13-11-22(4)28-10-8-9-25-14-15-26-19-27(17-18-35(26,6)29(25)16-12-23(28)5)40-34-33(39)32(38)31(37)30(20-36)41-34/h8-9,16,21-28,30-34,36-39H,7,10-15,17-20H2,1-6H3/b9-8?,29-16+

InChI Key

UXYOSTCCNCPSRB-ZAKSCSTMSA-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
Bacopa monnieri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	6.82	ALOGPS
logP	6.48	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	165.28 m³·mol⁻¹	ChemAxon
Polarizability	69.66 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

Not Available

PDB ID

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References

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Showing NP-Card for 2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1h,2h,3h,4h,4ah,5h,6h,6ah,9h,10h,11h,12h-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0311898)

MOL for NP0311898 (2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1h,2h,3h,4h,4ah,5h,6h,6ah,9h,10h,11h,12h-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0311898 (2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1h,2h,3h,4h,4ah,5h,6h,6ah,9h,10h,11h,12h-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0311898 (2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1h,2h,3h,4h,4ah,5h,6h,6ah,9h,10h,11h,12h-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0311898 (2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1h,2h,3h,4h,4ah,5h,6h,6ah,9h,10h,11h,12h-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0311898 (2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1h,2h,3h,4h,4ah,5h,6h,6ah,9h,10h,11h,12h-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0311898 (2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1h,2h,3h,4h,4ah,5h,6h,6ah,9h,10h,11h,12h-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0311898 (2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1h,2h,3h,4h,4ah,5h,6h,6ah,9h,10h,11h,12h-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0311898 (2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1h,2h,3h,4h,4ah,5h,6h,6ah,9h,10h,11h,12h-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0311898 (2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1h,2h,3h,4h,4ah,5h,6h,6ah,9h,10h,11h,12h-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0311898 (2-{[10-(5-ethyl-6-methylheptan-2-yl)-11,13b-dimethyl-1h,2h,3h,4h,4ah,5h,6h,6ah,9h,10h,11h,12h-cyclonona[a]naphthalen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)