NP-MRD: Showing NP-Card for (2s,3s,4r,5r,6r)-7-[(3as,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-{[(2s,3s,4r,5s,6r)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octane-2,3,4,5,6-pentol (NP0308491)

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Record Information

Version

2.0

Created at

2022-09-11 02:17:41 UTC

Updated at

2022-09-11 02:17:41 UTC

NP-MRD ID

NP0308491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4r,5r,6r)-7-[(3as,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-{[(2s,3s,4r,5s,6r)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octane-2,3,4,5,6-pentol

Description

(2S,3S,4R,5R,6R)-1-{[(2S,3S,4R,5S,6R)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-[(1R,2R,5S,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl]octane-2,3,4,5,6-pentol belongs to the class of organic compounds known as bacteriohopanoids. These are bacterial terpenoids structurally characterized by a C30 skeleton, which is usually conjugated to a C5 (usually hydroxylated) unit linked by a carbon-carbon bond. (2s,3s,4r,5r,6r)-7-[(3as,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-{[(2s,3s,4r,5s,6r)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octane-2,3,4,5,6-pentol is found in Alicyclobacillus acidoterrestris. Based on a literature review very few articles have been published on (2S,3S,4R,5R,6R)-1-{[(2S,3S,4R,5S,6R)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-[(1R,2R,5S,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl]octane-2,3,4,5,6-pentol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112204172D          

 66 72  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
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 61 66  1  0  0  0  0
M  END

     RDKit          3D

165171  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112204172D          

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    7.6068  -13.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7967  -13.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  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 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  6  0  0  0
  2 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 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
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 61 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NCCCCCCCCC1CCCCC1)C1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C55H99NO10/c1-34(36-23-28-52(4)37(36)24-29-54(6)41(52)21-22-42-53(5)27-17-26-51(2,3)40(53)25-30-55(42,54)7)44(59)48(63)49(64)45(60)38(58)33-65-50-43(47(62)46(61)39(32-57)66-50)56-31-16-11-9-8-10-13-18-35-19-14-12-15-20-35/h34-50,56-64H,8-33H2,1-7H3/t34?,36?,37-,38-,39+,40-,41+,42+,43-,44+,45-,46+,47+,48+,49-,50-,52-,53-,54+,55+/m0/s1

> <INCHI_KEY>
YENKJXDSGUTSNU-AGAJEQGRSA-N

> <FORMULA>
C55H99NO10

> <MOLECULAR_WEIGHT>
934.394

> <EXACT_MASS>
933.726898392

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
112.77041230565794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-1-{[(2S,3S,4R,5S,6R)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-[(1R,2R,5S,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-2,3,4,5,6-pentol

> <JCHEM_LOGP>
8.219276907000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.894417946038484

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.373184554749209

> <JCHEM_PKA_STRONGEST_BASIC>
8.404392775887137

> <JCHEM_POLAR_SURFACE_AREA>
192.32999999999998

> <JCHEM_REFRACTIVITY>
258.1539000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-1-{[(2S,3S,4R,5S,6R)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-[(1R,2R,5S,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-2,3,4,5,6-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.988 -22.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.484 -24.318   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.492 -25.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.143 -26.982   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.462 -27.778   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.626 -26.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.073 -28.243   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.027 -25.351   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.956 -24.123   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.484 -24.313   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.083 -25.732   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.012 -24.504   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.154 -26.960   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.753 -28.379   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.281 -28.569   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.210 -27.341   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.739 -27.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.810 -28.760   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.338 -28.950   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -19.866 -29.141   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -20.795 -27.913   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -20.196 -26.494   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -21.697 -26.150   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -20.118 -24.956   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.668 -26.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.069 -24.885   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.540 -24.694   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -15.611 -25.922   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.961 -24.423   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.972 -24.609   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.468 -26.064   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.964 -23.445   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.468 -21.990   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.452 -23.736   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.948 -25.191   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.443 -22.572   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.948 -21.117   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.931 -22.863   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.427 -24.318   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.923 -21.699   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.589 -21.990   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.597 -20.826   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.093 -19.371   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.101 -18.206   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.597 -16.751   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.606 -15.587   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.614 -18.497   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.622 -17.333   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.118 -19.953   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.630 -20.244   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.110 -21.117   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       3.614 -22.572   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       2.606 -23.736   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.110 -25.191   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.622 -25.482   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.630 -24.318   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.142 -24.609   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.150 -23.445   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.663 -23.736   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.671 -22.572   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.183 -22.863   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.191 -21.699   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.704 -21.990   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      15.208 -23.445   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.199 -24.609   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.687 -24.318   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   13                                             
CONECT    7    6                                                            
CONECT    8    6    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   28                                             
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   19   25                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   17   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   16   11   29                                             
CONECT   29   28                                                            
CONECT   30    2   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   61                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₉₉NO₁₀

Average Mass

934.3940 Da

Monoisotopic Mass

933.72690 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NCCCCCCCCC1CCCCC1)C1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C

InChI Identifier

InChI=1S/C55H99NO10/c1-34(36-23-28-52(4)37(36)24-29-54(6)41(52)21-22-42-53(5)27-17-26-51(2,3)40(53)25-30-55(42,54)7)44(59)48(63)49(64)45(60)38(58)33-65-50-43(47(62)46(61)39(32-57)66-50)56-31-16-11-9-8-10-13-18-35-19-14-12-15-20-35/h34-50,56-64H,8-33H2,1-7H3/t34?,36?,37-,38-,39+,40-,41+,42+,43-,44+,45-,46+,47+,48+,49-,50-,52-,53-,54+,55+/m0/s1

InChI Key

YENKJXDSGUTSNU-AGAJEQGRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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
Alicyclobacillus acidoterrestris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bacteriohopanoids. These are bacterial terpenoids structurally characterized by a C30 skeleton, which is usually conjugated to a C5 (usually hydroxylated) unit linked by a carbon-carbon bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Hopanoids

Direct Parent

Bacteriohopanoids

Alternative Parents

Substituents

Bacteriohopane skeleton
Sesquaterpenoid
27-hydroxysteroid
25-hydroxysteroid
24-hydroxysteroid
23-hydroxysteroid
22-hydroxysteroid
Aminoglycoside core
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Amino saccharide
Oxane
Monosaccharide
Fatty acyl
Secondary alcohol
1,2-aminoalcohol
Secondary amine
Polyol
Organoheterocyclic compound
Oxacycle
Secondary aliphatic amine
Acetal
Primary alcohol
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Amine
Organonitrogen 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

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

78442734

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587721

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4r,5r,6r)-7-[(3as,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-{[(2s,3s,4r,5s,6r)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octane-2,3,4,5,6-pentol (NP0308491)

MOL for NP0308491 ((2s,3s,4r,5r,6r)-7-[(3as,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-{[(2s,3s,4r,5s,6r)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octane-2,3,4,5,6-pentol)

3D MOL for NP0308491 ((2s,3s,4r,5r,6r)-7-[(3as,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-{[(2s,3s,4r,5s,6r)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octane-2,3,4,5,6-pentol)

3D SDF for NP0308491 ((2s,3s,4r,5r,6r)-7-[(3as,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-{[(2s,3s,4r,5s,6r)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octane-2,3,4,5,6-pentol)

3D-SDF for NP0308491 ((2s,3s,4r,5r,6r)-7-[(3as,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-{[(2s,3s,4r,5s,6r)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octane-2,3,4,5,6-pentol)

PDB for NP0308491 ((2s,3s,4r,5r,6r)-7-[(3as,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-{[(2s,3s,4r,5s,6r)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octane-2,3,4,5,6-pentol)

3D PDB for NP0308491 ((2s,3s,4r,5r,6r)-7-[(3as,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-{[(2s,3s,4r,5s,6r)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octane-2,3,4,5,6-pentol)

SMILES for NP0308491 ((2s,3s,4r,5r,6r)-7-[(3as,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-{[(2s,3s,4r,5s,6r)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octane-2,3,4,5,6-pentol)

INCHI for NP0308491 ((2s,3s,4r,5r,6r)-7-[(3as,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-{[(2s,3s,4r,5s,6r)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octane-2,3,4,5,6-pentol)

Structure for NP0308491 ((2s,3s,4r,5r,6r)-7-[(3as,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-{[(2s,3s,4r,5s,6r)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octane-2,3,4,5,6-pentol)

3D Structure for NP0308491 ((2s,3s,4r,5r,6r)-7-[(3as,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-{[(2s,3s,4r,5s,6r)-3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octane-2,3,4,5,6-pentol)