NP-MRD: Showing NP-Card for (9a,11a-dimethyl-1-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl)oxidanesulfonic acid (NP0298819)

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Record Information

Version

2.0

Created at

2022-09-10 10:18:12 UTC

Updated at

2022-09-10 10:18:12 UTC

NP-MRD ID

NP0298819

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9a,11a-dimethyl-1-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl)oxidanesulfonic acid

Description

(2,15-Dimethyl-14-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]Nonan-4-yl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl)oxidanesulfonic acid belongs to the class of organic compounds known as steroid lactones. (9a,11a-dimethyl-1-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl)oxidanesulfonic acid is found in Datura metel. These are sterol lipids containing a lactone moiety linked to the steroid skeleton (2,15-dimethyl-14-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]Nonan-4-yl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl)oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502272D          

 37 42  0  0  0  0            999 V2000
    5.7401   -0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6970    1.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619    2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700    1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    1.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836    3.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    4.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323    4.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    4.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6103   -3.1409    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
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  6 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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  2 25  1  0  0  0  0
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 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END

     RDKit          3D

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  1 38  1  0
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M  END


  Mrv1533004261502272D          

 37 42  0  0  0  0            999 V2000
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    6.2647   -3.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9953   -1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647   -0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269   -1.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426   -1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1676   -1.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269   -2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103   -3.1409    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
  7  8  1  0  0  0  0
  8  9  2  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
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
  6 22  1  0  0  0  0
  2 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
  2 25  1  0  0  0  0
 25 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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0298819

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCC3C(CC=C4CC(CC(=O)C34C)OS(O)(=O)=O)C1CCC2C1COC2(C)CC1OC(=O)C2=C

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8S/c1-15-25(30)35-23-13-27(15,3)34-14-19(23)21-8-7-20-18-6-5-16-11-17(36-37(31,32)33)12-24(29)28(16,4)22(18)9-10-26(20,21)2/h5,17-23H,1,6-14H2,2-4H3,(H,31,32,33)

> <INCHI_KEY>
ZDDUGPCPYQIMSQ-UHFFFAOYSA-N

> <FORMULA>
C28H38O8S

> <MOLECULAR_WEIGHT>
534.66

> <EXACT_MASS>
534.228739358

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
56.93645765693995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,15-dimethyl-14-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
3.833138624333334

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.52084247984994

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5100565740493526

> <JCHEM_PKA_STRONGEST_BASIC>
-4.200688809358934

> <JCHEM_POLAR_SURFACE_AREA>
116.20000000000002

> <JCHEM_REFRACTIVITY>
135.17239999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,15-dimethyl-14-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      10.715  -0.157   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.423   0.682   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.715   1.520   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.634   3.058   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.262   3.757   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.971   2.919   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.598   3.618   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.518   5.156   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.809   5.994   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.729   7.532   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.020   8.371   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.393   7.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.473   6.134   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.845   5.435   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.182   5.295   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.554   4.596   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.940   9.909   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0      10.231  10.748   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0      11.523  11.586   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.393  12.039   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.070   9.456   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.051   1.381   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.962   0.292   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.661  -1.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.182  -0.840   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.271  -1.928   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.682  -3.351   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.271  -4.774   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.694  -5.363   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.694  -6.903   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.191  -3.351   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.694  -1.339   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.117  -1.928   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.706  -3.351   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.246  -3.351   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.117  -4.774   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.206  -5.863   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22   25                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    5    9   16                                             
CONECT   16   15                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22    6    2   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    2   26                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   36                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Value	Source
(2,15-Dimethyl-14-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-3-oxotetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl)oxidanesulfonate	Generator
(2,15-Dimethyl-14-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-3-oxotetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl)oxidanesulphonate	Generator
(2,15-Dimethyl-14-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-3-oxotetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl)oxidanesulphonic acid	Generator
(2,15-Dimethyl-14-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl)oxidanesulfonate	Generator
(2,15-Dimethyl-14-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl)oxidanesulphonate	Generator
(2,15-Dimethyl-14-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₂₈H₃₈O₈S

Average Mass

534.6600 Da

Monoisotopic Mass

534.22874 Da

IUPAC Name

(2,15-dimethyl-14-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl)oxidanesulfonic acid

Traditional Name

(2,15-dimethyl-14-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CC=C4CC(CC(=O)C34C)OS(O)(=O)=O)C1CCC2C1COC2(C)CC1OC(=O)C2=C

InChI Identifier

InChI=1S/C28H38O8S/c1-15-25(30)35-23-13-27(15,3)34-14-19(23)21-8-7-20-18-6-5-16-11-17(36-37(31,32)33)12-24(29)28(16,4)22(18)9-10-26(20,21)2/h5,17-23H,1,6-14H2,2-4H3,(H,31,32,33)

InChI Key

ZDDUGPCPYQIMSQ-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
Datura metel	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Sulfated steroid skeleton
Androstane-skeleton
1-oxosteroid
Oxosteroid
Delta-5-steroid
Delta valerolactone
Delta_valerolactone
Oxane
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Enoate ester
Organic sulfuric acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Lactone
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	0.96	ALOGPS
logP	3.83	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	135.17 m³·mol⁻¹	ChemAxon
Polarizability	56.94 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

14428171

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9a,11a-dimethyl-1-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl)oxidanesulfonic acid (NP0298819)

MOL for NP0298819 ((9a,11a-dimethyl-1-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl)oxidanesulfonic acid)

3D MOL for NP0298819 ((9a,11a-dimethyl-1-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl)oxidanesulfonic acid)

3D SDF for NP0298819 ((9a,11a-dimethyl-1-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl)oxidanesulfonic acid)

3D-SDF for NP0298819 ((9a,11a-dimethyl-1-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl)oxidanesulfonic acid)

PDB for NP0298819 ((9a,11a-dimethyl-1-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl)oxidanesulfonic acid)

3D PDB for NP0298819 ((9a,11a-dimethyl-1-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl)oxidanesulfonic acid)

SMILES for NP0298819 ((9a,11a-dimethyl-1-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl)oxidanesulfonic acid)

INCHI for NP0298819 ((9a,11a-dimethyl-1-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl)oxidanesulfonic acid)

Structure for NP0298819 ((9a,11a-dimethyl-1-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl)oxidanesulfonic acid)

3D Structure for NP0298819 ((9a,11a-dimethyl-1-{1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl)oxidanesulfonic acid)