NP-MRD: Showing NP-Card for [3,3a,3b,4,5a,6,7-heptahydroxy-1-(7-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid (NP0195640)

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Record Information

Version

2.0

Created at

2022-09-04 13:32:34 UTC

Updated at

2022-09-04 13:32:34 UTC

NP-MRD ID

NP0195640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,3a,3b,4,5a,6,7-heptahydroxy-1-(7-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid

Description

[5,6,7,9,10,11,12-Heptahydroxy-14-(7-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl]oxidanesulfonic acid belongs to the class of organic compounds known as hydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing at least hydroxyl group. [3,3a,3b,4,5a,6,7-heptahydroxy-1-(7-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid is found in Archaster typicus. [5,6,7,9,10,11,12-Heptahydroxy-14-(7-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl]oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161505032D          

 40 43  0  0  0  0            999 V2000
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9178   -0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5523   -0.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2274   -4.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5309   -4.2774    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
  5  4  1  4  0  0  0
  5  6  2  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
  2 10  1  0  0  0  0
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 37 39  1  0  0  0  0
 14 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004161505032D          

 40 43  0  0  0  0            999 V2000
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    2.2274   -4.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  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  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  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  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  0  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
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585   -4.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   -4.5796    0.0000 O   0  0  0  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
    4.2146   -5.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -5.8410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520   -5.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -6.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509   -6.4717    0.0000 O   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
    2.5903   -4.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    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
  5  4  1  4  0  0  0
  5  6  2  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
  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 21 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
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 14 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC=C(C)CO)C1CC(O)C2(O)C1(C)CCC1C3(C)CCC(O)C(O)C3(O)C(OS(O)(=O)=O)C(O)C21O

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O12S/c1-14(13-28)6-5-7-15(2)16-12-19(30)27(35)23(16,3)11-9-18-24(4)10-8-17(29)20(31)26(24,34)22(39-40(36,37)38)21(32)25(18,27)33/h6,15-22,28-35H,5,7-13H2,1-4H3,(H,36,37,38)

> <INCHI_KEY>
GCQQTCLMOWMEPT-UHFFFAOYSA-N

> <FORMULA>
C27H46O12S

> <MOLECULAR_WEIGHT>
594.71

> <EXACT_MASS>
594.270998095

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.95448370338869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5,6,7,9,10,11,12-heptahydroxy-14-(7-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-2.5385635335819

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.857639680116579

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5546864628854973

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1876005772334786

> <JCHEM_POLAR_SURFACE_AREA>
225.43999999999997

> <JCHEM_REFRACTIVITY>
141.5663

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5,6,7,9,10,11,12-heptahydroxy-14-(7-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.690  -2.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.215  -2.878   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.160  -1.662   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.580  -0.236   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.686  -1.873   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.631  -0.657   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.623  -8.771   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.158  -7.782   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.376  -8.820   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.860  -8.549   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.867  -9.726   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0       6.874 -10.903   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0       5.697  -9.910   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.052 -11.896   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.882 -12.081   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.835  -9.184   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.724  -7.984   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    2   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   39                                             
CONECT   15   14                                                            
CONECT   16   14   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22   23   29                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   21   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   31   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   14   20   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
[5,6,7,9,10,11,12-Heptahydroxy-14-(7-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulfonate	Generator
[5,6,7,9,10,11,12-Heptahydroxy-14-(7-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulphonate	Generator
[5,6,7,9,10,11,12-Heptahydroxy-14-(7-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulphonic acid	Generator
[5,6,7,9,10,11,12-Heptahydroxy-14-(7-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxidanesulfonate	Generator
[5,6,7,9,10,11,12-Heptahydroxy-14-(7-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxidanesulphonate	Generator
[5,6,7,9,10,11,12-Heptahydroxy-14-(7-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₇H₄₆O₁₂S

Average Mass

594.7100 Da

Monoisotopic Mass

594.27100 Da

IUPAC Name

[5,6,7,9,10,11,12-heptahydroxy-14-(7-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxidanesulfonic acid

Traditional Name

[5,6,7,9,10,11,12-heptahydroxy-14-(7-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)CO)C1CC(O)C2(O)C1(C)CCC1C3(C)CCC(O)C(O)C3(O)C(OS(O)(=O)=O)C(O)C21O

InChI Identifier

InChI=1S/C27H46O12S/c1-14(13-28)6-5-7-15(2)16-12-19(30)27(35)23(16,3)11-9-18-24(4)10-8-17(29)20(31)26(24,34)22(39-40(36,37)38)21(32)25(18,27)33/h6,15-22,28-35H,5,7-13H2,1-4H3,(H,36,37,38)

InChI Key

GCQQTCLMOWMEPT-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
Archaster typicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing at least hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Hydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Hexahydroxy bile acid, alcohol, or derivatives
26-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Sulfated steroid skeleton
3-hydroxysteroid
4-hydroxysteroid
14-hydroxysteroid
7-hydroxysteroid
15-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Cyclic alcohol
Tertiary alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Primary alcohol
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	0.16	ALOGPS
logP	-2.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	225.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.57 m³·mol⁻¹	ChemAxon
Polarizability	61.95 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

73836623

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3,3a,3b,4,5a,6,7-heptahydroxy-1-(7-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid (NP0195640)

MOL for NP0195640 ([3,3a,3b,4,5a,6,7-heptahydroxy-1-(7-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D MOL for NP0195640 ([3,3a,3b,4,5a,6,7-heptahydroxy-1-(7-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D SDF for NP0195640 ([3,3a,3b,4,5a,6,7-heptahydroxy-1-(7-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D-SDF for NP0195640 ([3,3a,3b,4,5a,6,7-heptahydroxy-1-(7-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

PDB for NP0195640 ([3,3a,3b,4,5a,6,7-heptahydroxy-1-(7-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D PDB for NP0195640 ([3,3a,3b,4,5a,6,7-heptahydroxy-1-(7-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

SMILES for NP0195640 ([3,3a,3b,4,5a,6,7-heptahydroxy-1-(7-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

INCHI for NP0195640 ([3,3a,3b,4,5a,6,7-heptahydroxy-1-(7-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

Structure for NP0195640 ([3,3a,3b,4,5a,6,7-heptahydroxy-1-(7-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D Structure for NP0195640 ([3,3a,3b,4,5a,6,7-heptahydroxy-1-(7-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)