NP-MRD: Showing NP-Card for (2s,3r,4s,5r)-2-{[(3r,3as,4s,5ar,5br,7s,7ar,9s,11ar,11br,13ar,13br)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7,9-bis({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy})-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy}oxane-3,4,5-triol (NP0291542)

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Record Information

Version

1.0

Created at

2022-09-09 22:40:49 UTC

Updated at

2022-09-09 22:40:49 UTC

NP-MRD ID

NP0291542

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r)-2-{[(3r,3as,4s,5ar,5br,7s,7ar,9s,11ar,11br,13ar,13br)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7,9-bis({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy})-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy}oxane-3,4,5-triol

Description

(2S,3R,4S,5R)-2-{[(1R,2R,4S,5S,6R,9R,10R,13R,14R,17S,19R,20S)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-17,20-bis({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-4-yl]oxy}oxane-3,4,5-triol belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30). (2s,3r,4s,5r)-2-{[(3r,3as,4s,5ar,5br,7s,7ar,9s,11ar,11br,13ar,13br)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7,9-bis({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy})-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy}oxane-3,4,5-triol is found in Glinus lotoides. It was first documented in 1993 (PMID: 36137062). Based on a literature review a significant number of articles have been published on (2S,3R,4S,5R)-2-{[(1R,2R,4S,5S,6R,9R,10R,13R,14R,17S,19R,20S)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-17,20-bis({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-4-yl]oxy}oxane-3,4,5-triol (PMID: 36137063) (PMID: 36137748) (PMID: 36137747) (PMID: 36137746).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200402D          

 61 68  0  0  1  0            999 V2000
    6.1454    2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0666    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1403    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4920   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2840    2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    3.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0576    3.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    3.9405    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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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  1  0  0  0
  5 10  1  0  0  0  0
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 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
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 16 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  1  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
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  8 25  1  0  0  0  0
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M  END

     RDKit          3D

137144  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309102200402D          

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 10  8  1  1  0  0  0
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M  END
> <DATABASE_ID>
NP0291542

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O16/c1-40(2)28(61-39-35(54)32(51)23(48)19-58-39)12-14-43(6)27-10-9-26-42(5)13-11-20(41(3,4)55)29(42)24(59-37-33(52)30(49)21(46)17-56-37)15-44(26,7)45(27,8)16-25(36(40)43)60-38-34(53)31(50)22(47)18-57-38/h20-39,46-55H,9-19H2,1-8H3/t20-,21-,22-,23-,24+,25+,26-,27-,28+,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39+,42-,43-,44-,45-/m1/s1

> <INCHI_KEY>
LULHEQKFIYRKMT-BAMHIWRVSA-N

> <FORMULA>
C45H76O16

> <MOLECULAR_WEIGHT>
873.087

> <EXACT_MASS>
872.513336367

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
95.68120497505187

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(1R,2R,4S,5S,6R,9R,10R,13R,14R,17S,19R,20S)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-17,20-bis({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-4-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
0.36349963200000046

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.23487804265577

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.781086318857493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580621429927

> <JCHEM_POLAR_SURFACE_AREA>
257.67999999999995

> <JCHEM_REFRACTIVITY>
215.4273000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(1R,2R,4S,5S,6R,9R,10R,13R,14R,17S,19R,20S)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-17,20-bis({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-4-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      11.471   3.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.484   2.645   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.497   1.485   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.644   3.658   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.324   1.632   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.462   0.098   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.046  -0.507   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.033   0.653   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.385  -0.744   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.823   1.975   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.073   3.320   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.864   4.642   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.114   5.987   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.574   6.010   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.824   7.356   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.615   8.677   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.865  10.023   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.154   8.654   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.945   9.976   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.904   7.309   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.444   7.285   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.534   3.343   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.743   2.022   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.994   3.367   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.493   0.676   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.703  -0.645   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.163  -0.622   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.413   0.723   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874   0.747   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.623  -0.599   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.083  -0.575   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.543  -0.552   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.206   0.793   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.746   0.817   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.536  -0.505   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.076  -0.482   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.866  -1.803   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.117  -3.149   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.907  -4.470   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.577  -3.172   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.827  -4.517   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.787  -1.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.247  -1.874   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.584   2.115   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.855   2.664   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.875   3.628   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.124   2.092   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.914   3.414   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.164   4.759   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.955   6.081   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.494   6.057   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.285   7.379   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.535   8.724   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.325  10.046   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.995   8.748   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.246  10.093   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.205   7.426   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.665   7.449   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.454   3.390   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.204   2.045   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.066   3.579   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   25                                             
CONECT    9    8                                                            
CONECT   10    8    5   11                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20                                                            
CONECT   22   11   23                                                       
CONECT   23   22   24   25   60                                             
CONECT   24   23                                                            
CONECT   25   23    8   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   60                                                  
CONECT   29   28   30   31   47                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35   43                                                  
CONECT   43   42                                                            
CONECT   44   33   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   29   48                                                  
CONECT   48   47   49   59                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   57                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   50   58                                                  
CONECT   58   57                                                            
CONECT   59   48   60                                                       
CONECT   60   59   28   23   61                                             
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₆O₁₆

Average Mass

873.0870 Da

Monoisotopic Mass

872.51334 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@@H]1CC[C@@]2(C)[C@H]1[C@H](C[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3[C@H](C[C@@]12C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C45H76O16/c1-40(2)28(61-39-35(54)32(51)23(48)19-58-39)12-14-43(6)27-10-9-26-42(5)13-11-20(41(3,4)55)29(42)24(59-37-33(52)30(49)21(46)17-56-37)15-44(26,7)45(27,8)16-25(36(40)43)60-38-34(53)31(50)22(47)18-57-38/h20-39,46-55H,9-19H2,1-8H3/t20-,21-,22-,23-,24+,25+,26-,27-,28+,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39+,42-,43-,44-,45-/m1/s1

InChI Key

LULHEQKFIYRKMT-BAMHIWRVSA-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
Glinus lotoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Hopanoids

Direct Parent

Hopanoids

Alternative Parents

Substituents

Hopane-skeleton
Triterpenoid
20-hydroxysteroid
Hydroxysteroid
Steroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Tertiary alcohol
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
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	0.36	ChemAxon
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	257.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	215.43 m³·mol⁻¹	ChemAxon
Polarizability	95.68 Å³	ChemAxon
Number of Rings	8	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

9597948

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11423070

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Salisbury L, Baraitser L: Depressing time: Waiting, melancholia, and the psychoanalytic practice of care. 2020. [PubMed:36137063 ]
Heimer G, Neuser S, Ben-Zeev B, Ebrahimi-Fakhari D: TECPR2-Related Hereditary Sensory and Autonomic Neuropathy with Intellectual Disability. 1993. [PubMed:36137062 ]
Tibbe D, Ferle P, Krisp C, Nampoothiri S, Mirzaa G, Assaf M, Parikh S, Kutsche K, Kreienkamp HJ: Regulation of Liprin-alpha phase separation by CASK is disrupted by a mutation in its CaM kinase domain. Life Sci Alliance. 2022 Sep 22;5(10). pii: 5/10/e202201512. doi: 10.26508/lsa.202201512. Print 2022 Oct. [PubMed:36137748 ]
Sengupta R, Mihelc EM, Angel S, Lanman JK, Kuhn RJ, Stahelin RV: Contribution of the Golgi apparatus in morphogenesis of a virus-induced cytopathic vacuolar system. Life Sci Alliance. 2022 Sep 22;5(10). pii: 5/10/e202000887. doi: 10.26508/lsa.202000887. Print 2022 Oct. [PubMed:36137747 ]
Cui Y, Peng S, Czaplicki L, Yang T: Protecting minors from tobacco products: public interest litigation enables enforcement in China. Tob Control. 2022 Sep 22. pii: tc-2022-057615. doi: 10.1136/tc-2022-057615. [PubMed:36137746 ]
LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r)-2-{[(3r,3as,4s,5ar,5br,7s,7ar,9s,11ar,11br,13ar,13br)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7,9-bis({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy})-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy}oxane-3,4,5-triol (NP0291542)

MOL for NP0291542 ((2s,3r,4s,5r)-2-{[(3r,3as,4s,5ar,5br,7s,7ar,9s,11ar,11br,13ar,13br)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7,9-bis({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy})-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0291542 ((2s,3r,4s,5r)-2-{[(3r,3as,4s,5ar,5br,7s,7ar,9s,11ar,11br,13ar,13br)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7,9-bis({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy})-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0291542 ((2s,3r,4s,5r)-2-{[(3r,3as,4s,5ar,5br,7s,7ar,9s,11ar,11br,13ar,13br)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7,9-bis({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy})-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0291542 ((2s,3r,4s,5r)-2-{[(3r,3as,4s,5ar,5br,7s,7ar,9s,11ar,11br,13ar,13br)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7,9-bis({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy})-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy}oxane-3,4,5-triol)

PDB for NP0291542 ((2s,3r,4s,5r)-2-{[(3r,3as,4s,5ar,5br,7s,7ar,9s,11ar,11br,13ar,13br)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7,9-bis({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy})-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0291542 ((2s,3r,4s,5r)-2-{[(3r,3as,4s,5ar,5br,7s,7ar,9s,11ar,11br,13ar,13br)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7,9-bis({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy})-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0291542 ((2s,3r,4s,5r)-2-{[(3r,3as,4s,5ar,5br,7s,7ar,9s,11ar,11br,13ar,13br)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7,9-bis({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy})-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0291542 ((2s,3r,4s,5r)-2-{[(3r,3as,4s,5ar,5br,7s,7ar,9s,11ar,11br,13ar,13br)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7,9-bis({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy})-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy}oxane-3,4,5-triol)

Structure for NP0291542 ((2s,3r,4s,5r)-2-{[(3r,3as,4s,5ar,5br,7s,7ar,9s,11ar,11br,13ar,13br)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7,9-bis({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy})-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0291542 ((2s,3r,4s,5r)-2-{[(3r,3as,4s,5ar,5br,7s,7ar,9s,11ar,11br,13ar,13br)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7,9-bis({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy})-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy}oxane-3,4,5-triol)