NP-MRD: Showing NP-Card for [(1r,3as,3br,5r,5as,7r,9ar,9bs,11r,11as)-5-hydroxy-1-[(2r)-1-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-11-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid (NP0183961)

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Record Information

Version

2.0

Created at

2022-09-03 22:58:08 UTC

Updated at

2022-09-03 22:58:08 UTC

NP-MRD ID

NP0183961

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3as,3br,5r,5as,7r,9ar,9bs,11r,11as)-5-hydroxy-1-[(2r)-1-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-11-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid

Description

[(1S,2R,5R,7S,8R,10R,11S,14R,15S,16R)-8-hydroxy-14-[(2R)-1-hydroxy-6-methylheptan-2-yl]-2,15-dimethyl-16-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxidanesulfonic acid belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review very few articles have been published on [(1S,2R,5R,7S,8R,10R,11S,14R,15S,16R)-8-hydroxy-14-[(2R)-1-hydroxy-6-methylheptan-2-yl]-2,15-dimethyl-16-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042200582D          

 44 48  0  0  1  0            999 V2000
    5.6660   -3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7285   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -1.9582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3785   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -3.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -1.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0429   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6560    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3705   -0.3505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1551   -0.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3266    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1112    0.9663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2828    1.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7243    0.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5090    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220    0.1172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9067    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5198   -0.1799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1329   -0.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5528   -0.3927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3813   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682   -0.6476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.6405   -2.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2536   -3.0685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0382   -2.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513   -3.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4798   -4.1726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0929   -4.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6952   -4.4275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5236   -5.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0821   -3.8755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2975   -4.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1989   -1.1575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9440   -1.9421    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  7  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
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 28 30  1  0  0  0  0
 14 30  1  0  0  0  0
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 41 42  1  1  0  0  0
 32 43  1  0  0  0  0
 13 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
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   -8.1209   -0.3948    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2076    0.7513    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8016   -1.1238    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3876   -0.9698    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 58  1  6
  8 59  1  0
  8 60  1  0
  9 61  1  0
 10 62  1  1
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  1
 14 68  1  6
 15 69  1  0
 15 70  1  0
 16 71  1  1
 17 72  1  0
 18 73  1  1
 19 74  1  0
 19 75  1  0
 20 76  1  6
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  1
 31 86  1  0
 31 87  1  0
 32 88  1  1
 34 89  1  1
 36 90  1  0
 36 91  1  0
 37 92  1  6
 38 93  1  0
 39 94  1  1
 40 95  1  0
 41 96  1  6
 42 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
 25 77  1  0
M  END


  Mrv1652309042200582D          

 44 48  0  0  1  0            999 V2000
    5.6660   -3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7285   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -1.9582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3785   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -3.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -1.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0429   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6560    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3705   -0.3505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1551   -0.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3266    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1112    0.9663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2828    1.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7243    0.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5090    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220    0.1172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9067    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5198   -0.1799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1329   -0.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9677   -0.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0718    0.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9505   -0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1659   -0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5528   -0.3927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3813   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682   -0.6476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5967   -1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8120   -1.7095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6405   -2.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2536   -3.0685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0382   -2.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513   -3.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4798   -4.1726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0929   -4.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6952   -4.4275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5236   -5.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0821   -3.8755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2975   -4.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1989   -1.1575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9440   -1.9421    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  7  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  1  0  0  0
 32 43  1  0  0  0  0
 13 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0183961

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H56O11S/c1-17(2)6-5-7-18(15-33)21-8-9-22-20-13-25(34)24-12-19(43-44(38,39)40)10-11-31(24,3)23(20)14-27(32(21,22)4)42-30-29(37)28(36)26(35)16-41-30/h17-30,33-37H,5-16H2,1-4H3,(H,38,39,40)/t18-,19+,20-,21+,22-,23-,24+,25+,26+,27+,28-,29+,30-,31+,32+/m0/s1

> <INCHI_KEY>
LJNLDHINSYLKTE-XFBDATAZSA-N

> <FORMULA>
C32H56O11S

> <MOLECULAR_WEIGHT>
648.85

> <EXACT_MASS>
648.354333797

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
70.44428294127448

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,5R,7S,8R,10R,11S,14R,15S,16R)-8-hydroxy-14-[(2R)-1-hydroxy-6-methylheptan-2-yl]-2,15-dimethyl-16-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
1.0484788648190038

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.245342623719772

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.780317039577425

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1764894035997147

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
161.1688

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,5R,7S,8R,10R,11S,14R,15S,16R)-8-hydroxy-14-[(2R)-1-hydroxy-6-methylheptan-2-yl]-2,15-dimethyl-16-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-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      10.576  -6.323   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.116  -6.323   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.886  -7.656   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.886  -4.989   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.426  -4.989   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.196  -3.655   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.736  -3.655   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.506  -4.989   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.736  -6.323   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.506  -2.322   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.880  -0.915   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.025   0.116   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.358  -0.654   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.823  -0.178   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.143   1.328   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.608   1.804   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      22.928   3.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      23.752   0.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.217   1.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.361   0.219   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      27.826   0.695   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0      28.970  -0.336   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0      30.115  -1.366   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      27.940  -1.480   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      30.001   0.809   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      26.041  -1.288   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.576  -1.763   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.432  -0.733   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.112  -2.239   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.967  -1.209   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.647  -2.715   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.182  -3.191   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.862  -4.697   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.007  -5.728   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      22.471  -5.252   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      23.616  -6.282   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.296  -7.789   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      24.440  -8.819   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      21.831  -8.265   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      21.511  -9.771   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      20.687  -7.234   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      19.222  -7.710   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      19.038  -2.161   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.562  -3.625   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   43                                                  
CONECT   14   13   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   20   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   18   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   14   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34   42                                                  
CONECT   42   41                                                            
CONECT   43   32   13   10   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
[(1S,2R,5R,7S,8R,10R,11S,14R,15S,16R)-8-Hydroxy-14-[(2R)-1-hydroxy-6-methylheptan-2-yl]-2,15-dimethyl-16-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxidanesulfonate	Generator
[(1S,2R,5R,7S,8R,10R,11S,14R,15S,16R)-8-Hydroxy-14-[(2R)-1-hydroxy-6-methylheptan-2-yl]-2,15-dimethyl-16-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxidanesulphonate	Generator
[(1S,2R,5R,7S,8R,10R,11S,14R,15S,16R)-8-Hydroxy-14-[(2R)-1-hydroxy-6-methylheptan-2-yl]-2,15-dimethyl-16-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₂H₅₆O₁₁S

Average Mass

648.8500 Da

Monoisotopic Mass

648.35433 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@]12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C32H56O11S/c1-17(2)6-5-7-18(15-33)21-8-9-22-20-13-25(34)24-12-19(43-44(38,39)40)10-11-31(24,3)23(20)14-27(32(21,22)4)42-30-29(37)28(36)26(35)16-41-30/h17-30,33-37H,5-16H2,1-4H3,(H,38,39,40)/t18-,19+,20-,21+,22-,23-,24+,25+,26+,27+,28-,29+,30-,31+,32+/m0/s1

InChI Key

LJNLDHINSYLKTE-XFBDATAZSA-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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Cholesterol
Cholestane-skeleton
Steroidal glycoside
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Sulfated steroid skeleton
21-hydroxysteroid
Hydroxysteroid
6-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Monosaccharide
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
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	1.05	ChemAxon
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	161.17 m³·mol⁻¹	ChemAxon
Polarizability	70.44 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

20056097

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,3as,3br,5r,5as,7r,9ar,9bs,11r,11as)-5-hydroxy-1-[(2r)-1-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-11-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid (NP0183961)

MOL for NP0183961 ([(1r,3as,3br,5r,5as,7r,9ar,9bs,11r,11as)-5-hydroxy-1-[(2r)-1-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-11-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D MOL for NP0183961 ([(1r,3as,3br,5r,5as,7r,9ar,9bs,11r,11as)-5-hydroxy-1-[(2r)-1-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-11-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D SDF for NP0183961 ([(1r,3as,3br,5r,5as,7r,9ar,9bs,11r,11as)-5-hydroxy-1-[(2r)-1-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-11-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D-SDF for NP0183961 ([(1r,3as,3br,5r,5as,7r,9ar,9bs,11r,11as)-5-hydroxy-1-[(2r)-1-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-11-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

PDB for NP0183961 ([(1r,3as,3br,5r,5as,7r,9ar,9bs,11r,11as)-5-hydroxy-1-[(2r)-1-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-11-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D PDB for NP0183961 ([(1r,3as,3br,5r,5as,7r,9ar,9bs,11r,11as)-5-hydroxy-1-[(2r)-1-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-11-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

SMILES for NP0183961 ([(1r,3as,3br,5r,5as,7r,9ar,9bs,11r,11as)-5-hydroxy-1-[(2r)-1-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-11-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

INCHI for NP0183961 ([(1r,3as,3br,5r,5as,7r,9ar,9bs,11r,11as)-5-hydroxy-1-[(2r)-1-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-11-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

Structure for NP0183961 ([(1r,3as,3br,5r,5as,7r,9ar,9bs,11r,11as)-5-hydroxy-1-[(2r)-1-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-11-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D Structure for NP0183961 ([(1r,3as,3br,5r,5as,7r,9ar,9bs,11r,11as)-5-hydroxy-1-[(2r)-1-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-11-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)