NP-MRD: Showing NP-Card for [(1r,2s,3s,4s,6r,8r,9r,10r,13s,14r,17r,18r,19r,20s,21r)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2r)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosan-21-yl]oxidanesulfonic acid (NP0197401)

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Record Information

Version

2.0

Created at

2022-09-04 15:39:26 UTC

Updated at

2022-09-04 15:39:26 UTC

NP-MRD ID

NP0197401

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2s,3s,4s,6r,8r,9r,10r,13s,14r,17r,18r,19r,20s,21r)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2r)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosan-21-yl]oxidanesulfonic acid

Description

[(1R,2S,3S,4S,6R,8R,9R,10R,13S,14R,17R,18R,19R,20S,21R)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2R)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicosan-21-yl]oxidanesulfonic acid belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Based on a literature review very few articles have been published on [(1R,2S,3S,4S,6R,8R,9R,10R,13S,14R,17R,18R,19R,20S,21R)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2R)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicosan-21-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217392D          

 47 51  0  0  1  0            999 V2000
    6.2744   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1863   -1.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -0.5510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9880   -0.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.5683    0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
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 46 47  1  1  0  0  0
M  END

     RDKit          3D

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 19  8  1  0
 26 20  1  0
 46 24  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  7 52  1  1
  8 53  1  6
 10 54  1  6
 16 66  1  0
 16 67  1  0
 17 68  1  6
 18 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  1
 21 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  1
 25 81  1  6
 26 82  1  1
 27 83  1  1
 32 84  1  0
 33 85  1  1
 34 86  1  0
 35 87  1  1
 36 88  1  1
 37 89  1  0
 38 90  1  6
 44 92  1  0
 44 93  1  0
 45 94  1  0
 45 95  1  0
 47 96  1  0
 47 97  1  0
 47 98  1  0
 43 91  1  0
 11 55  1  6
 12 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
M  END


  Mrv1652309042217392D          

 47 51  0  0  1  0            999 V2000
    6.2744   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204   -2.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -1.8569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -2.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -1.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863   -1.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -0.5510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9880   -0.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7724   -0.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859    0.1570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1703   -0.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3413   -0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7839    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130    1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    1.2196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2597    2.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    0.6680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9967    0.7549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4097    1.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    1.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    0.5837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8400   -0.0841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6605    0.0015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5038   -0.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9882   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521   -2.2588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -1.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055   -2.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -3.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -0.9231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3471   -1.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -0.2553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3783   -0.3409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0422   -1.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    0.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9266    0.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -0.5121    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -1.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162   -0.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093   -0.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301    1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8712    1.2515    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  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19  8  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26  7  1  1  0  0  0
 20 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  1  0  0  0
 35 33  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 24 46  1  0  0  0  0
 35 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0197401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNS(=O)(=O)O[C@@H]1[C@H]2O[C@H](C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@H]3[C@H]([C@H]12)[C@@H](OS(O)(=O)=O)[C@@H](O)[C@H]1[C@@H](O)[C@@H](CC[C@]31C)OS(O)(=O)=O)[C@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H51NO14S3/c1-13(2)15(4)18-12-14(3)20-26(41-18)27(43-45(33,34)30-7)21-19-16(8-10-29(20,21)6)28(5)11-9-17(42-46(35,36)37)23(31)22(28)24(32)25(19)44-47(38,39)40/h13-27,30-32H,8-12H2,1-7H3,(H,35,36,37)(H,38,39,40)/t14-,15-,16+,17-,18-,19-,20+,21-,22-,23+,24+,25-,26+,27+,28-,29-/m1/s1

> <INCHI_KEY>
VMZCIOGGYQGJPA-YYQYBLDCSA-N

> <FORMULA>
C29H51NO14S3

> <MOLECULAR_WEIGHT>
733.9

> <EXACT_MASS>
733.247168848

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.89673484866044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,3S,4S,6R,8R,9R,10R,13S,14R,17R,18R,19R,20S,21R)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2R)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosan-21-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
-1.5848840342532713

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.4798331135872456

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1301220095841655

> <JCHEM_PKA_STRONGEST_BASIC>
-3.330817995022805

> <JCHEM_POLAR_SURFACE_AREA>
232.28999999999994

> <JCHEM_REFRACTIVITY>
165.82170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,3S,4S,6R,8R,9R,10R,13S,14R,17R,18R,19R,20S,21R)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2R)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosan-21-yl]oxidanesulfonic acid

> <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      11.712  -3.747   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      10.305  -4.372   0.000  0.00  0.00           N+0
HETATM    3  S   UNK     0       9.060  -3.466   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       8.154  -4.711   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       9.966  -2.221   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.814  -2.560   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.977  -1.029   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.311  -0.260   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.775  -0.737   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.920   0.293   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.385  -0.184   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.704  -1.691   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.530   0.846   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.994   0.369   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.211   2.352   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.601   1.800   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.137   2.277   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.818   3.783   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.992   1.247   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.460   1.409   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.231   2.742   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.556   2.656   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.025   2.496   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.397   1.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.301  -0.157   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.833   0.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.674  -1.563   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.578  -2.810   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0       4.951  -4.216   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0       3.544  -3.589   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.357  -4.844   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.323  -5.623   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.142  -1.723   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.515  -3.130   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.238  -0.477   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.706  -0.636   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.079  -2.043   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.198   0.610   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.730   0.450   0.000  0.00  0.00           O+0
HETATM   40  S   UNK     0      -2.357  -0.956   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0      -2.985  -2.362   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.764  -0.329   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.951  -1.583   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.429   2.017   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.961   2.176   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.865   0.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.493   2.336   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   26                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    8   20                                                  
CONECT   20   19   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   46                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25    7   20                                                  
CONECT   27   25   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   27   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   46                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   38   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   24   35   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
[(1R,2S,3S,4S,6R,8R,9R,10R,13S,14R,17R,18R,19R,20S,21R)-18,20-Dihydroxy-8,10,14-trimethyl-6-[(2R)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0,.0,.0,]henicosan-21-yl]oxidanesulfonate	Generator
[(1R,2S,3S,4S,6R,8R,9R,10R,13S,14R,17R,18R,19R,20S,21R)-18,20-Dihydroxy-8,10,14-trimethyl-6-[(2R)-3-methylbutan-2-yl]-3-[(methylsulphamoyl)oxy]-17-(sulphooxy)-5-oxapentacyclo[11.8.0.0,.0,.0,]henicosan-21-yl]oxidanesulphonate	Generator
[(1R,2S,3S,4S,6R,8R,9R,10R,13S,14R,17R,18R,19R,20S,21R)-18,20-Dihydroxy-8,10,14-trimethyl-6-[(2R)-3-methylbutan-2-yl]-3-[(methylsulphamoyl)oxy]-17-(sulphooxy)-5-oxapentacyclo[11.8.0.0,.0,.0,]henicosan-21-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₉H₅₁NO₁₄S₃

Average Mass

733.9000 Da

Monoisotopic Mass

733.24717 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CNS(=O)(=O)O[C@@H]1[C@H]2O[C@H](C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@H]3[C@H]([C@H]12)[C@@H](OS(O)(=O)=O)[C@@H](O)[C@H]1[C@@H](O)[C@@H](CC[C@]31C)OS(O)(=O)=O)[C@H](C)C(C)C

InChI Identifier

InChI=1S/C29H51NO14S3/c1-13(2)15(4)18-12-14(3)20-26(41-18)27(43-45(33,34)30-7)21-19-16(8-10-29(20,21)6)28(5)11-9-17(42-46(35,36)37)23(31)22(28)24(32)25(19)44-47(38,39)40/h13-27,30-32H,8-12H2,1-7H3,(H,35,36,37)(H,38,39,40)/t14-,15-,16+,17-,18-,19-,20+,21-,22-,23+,24+,25-,26+,27+,28-,29-/m1/s1

InChI Key

VMZCIOGGYQGJPA-YYQYBLDCSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Sulfated steroid skeleton
Hydroxysteroid
6-hydroxysteroid
4-hydroxysteroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	-1.6	ChemAxon
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	232.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.82 m³·mol⁻¹	ChemAxon
Polarizability	74.9 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

100971810

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,2s,3s,4s,6r,8r,9r,10r,13s,14r,17r,18r,19r,20s,21r)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2r)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosan-21-yl]oxidanesulfonic acid (NP0197401)

MOL for NP0197401 ([(1r,2s,3s,4s,6r,8r,9r,10r,13s,14r,17r,18r,19r,20s,21r)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2r)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosan-21-yl]oxidanesulfonic acid)

3D MOL for NP0197401 ([(1r,2s,3s,4s,6r,8r,9r,10r,13s,14r,17r,18r,19r,20s,21r)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2r)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosan-21-yl]oxidanesulfonic acid)

3D SDF for NP0197401 ([(1r,2s,3s,4s,6r,8r,9r,10r,13s,14r,17r,18r,19r,20s,21r)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2r)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosan-21-yl]oxidanesulfonic acid)

3D-SDF for NP0197401 ([(1r,2s,3s,4s,6r,8r,9r,10r,13s,14r,17r,18r,19r,20s,21r)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2r)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosan-21-yl]oxidanesulfonic acid)

PDB for NP0197401 ([(1r,2s,3s,4s,6r,8r,9r,10r,13s,14r,17r,18r,19r,20s,21r)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2r)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosan-21-yl]oxidanesulfonic acid)

3D PDB for NP0197401 ([(1r,2s,3s,4s,6r,8r,9r,10r,13s,14r,17r,18r,19r,20s,21r)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2r)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosan-21-yl]oxidanesulfonic acid)

SMILES for NP0197401 ([(1r,2s,3s,4s,6r,8r,9r,10r,13s,14r,17r,18r,19r,20s,21r)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2r)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosan-21-yl]oxidanesulfonic acid)

INCHI for NP0197401 ([(1r,2s,3s,4s,6r,8r,9r,10r,13s,14r,17r,18r,19r,20s,21r)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2r)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosan-21-yl]oxidanesulfonic acid)

Structure for NP0197401 ([(1r,2s,3s,4s,6r,8r,9r,10r,13s,14r,17r,18r,19r,20s,21r)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2r)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosan-21-yl]oxidanesulfonic acid)

3D Structure for NP0197401 ([(1r,2s,3s,4s,6r,8r,9r,10r,13s,14r,17r,18r,19r,20s,21r)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2r)-3-methylbutan-2-yl]-3-[(methylsulfamoyl)oxy]-17-(sulfooxy)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosan-21-yl]oxidanesulfonic acid)