NP-MRD: Showing NP-Card for 7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-1-({3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)octane-2,3,4,5,6-pentol (NP0266861)

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Record Information

Version

2.0

Created at

2022-09-08 11:27:09 UTC

Updated at

2022-09-08 11:27:09 UTC

NP-MRD ID

NP0266861

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

1-({3-[(8-Cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-7-{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. 7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-1-({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 1-({3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-7-{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


  Mrv1652309082213272D          

 66 72  0  0  0  0            999 V2000
   -3.0654  -16.6296    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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  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 65 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


  Mrv1652309082213272D          

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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  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  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 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
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 54 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
 53 65  1  0  0  0  0
 48 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0266861

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(O)C(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1NCCCCCCCCC1CCCCC1)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3CCC12C

> <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

> <INCHI_KEY>
YENKJXDSGUTSNU-UHFFFAOYSA-N

> <FORMULA>
C55H99NO10

> <MOLECULAR_WEIGHT>
934.394

> <EXACT_MASS>
933.726898392

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
113.35670079068105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-7-{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>
258.1539

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-({3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-7-{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                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.722 -31.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.388 -31.812   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.055 -31.042   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.721 -31.812   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.055 -29.502   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.388 -28.732   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.721 -28.732   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.387 -29.502   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.721 -27.192   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.055 -26.422   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.387 -26.422   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.946 -27.192   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.387 -24.882   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.946 -24.112   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.946 -22.572   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.387 -21.802   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.387 -20.262   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.721 -19.492   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.721 -17.952   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.946 -19.492   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.946 -17.952   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.280 -20.262   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.614 -19.492   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.280 -21.802   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.614 -22.572   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.947 -21.802   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.281 -22.572   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.615 -21.802   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.948 -22.572   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.282 -21.802   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.616 -22.572   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.949 -21.802   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.283 -22.572   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.617 -21.802   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.617 -20.262   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.950 -19.492   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.284 -20.262   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.284 -21.802   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.950 -22.572   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.388 -33.352   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.142 -34.257   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.618 -35.722   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.158 -35.722   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.532 -37.129   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.634 -34.257   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.141 -33.937   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.171 -35.081   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.695 -36.546   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.202 -36.226   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.189 -36.866   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.713 -38.331   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.743 -39.475   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.250 -39.155   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.280 -40.299   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.774 -40.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.804 -41.764   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.835 -42.909   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -11.341 -42.588   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -11.817 -41.124   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -13.177 -41.847   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.765 -39.910   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -10.787 -39.979   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -11.262 -38.515   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -10.232 -37.370   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -8.726 -37.690   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -9.972 -36.785   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40    2   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   50                                             
CONECT   44   43                                                            
CONECT   45   43   40   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50   65                                             
CONECT   49   48                                                            
CONECT   50   48   43   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   65                                                  
CONECT   54   53   55   56   62                                             
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59   54   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   53   48   66                                             
CONECT   66   65                                                            
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

1-({3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-7-{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

Traditional Name

1-({3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-7-{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

CAS Registry Number

Not Available

SMILES

CC(C(O)C(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1NCCCCCCCCC1CCCCC1)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3CCC12C

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

InChI Key

YENKJXDSGUTSNU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 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
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

Sesquaterpenoid
Bacteriohopane skeleton
27-hydroxysteroid
25-hydroxysteroid
24-hydroxysteroid
23-hydroxysteroid
22-hydroxysteroid
Aminoglycoside core
Hydroxysteroid
Steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Amino saccharide
Fatty acyl
Oxane
Monosaccharide
Secondary alcohol
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Secondary amine
Polyol
Secondary aliphatic amine
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
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	8.22	ChemAxon
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	8.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	192.33 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	258.15 m³·mol⁻¹	ChemAxon
Polarizability	113.36 Å³	ChemAxon
Number of Rings	7	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

162882606

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-1-({3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)octane-2,3,4,5,6-pentol (NP0266861)

MOL for NP0266861 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-1-({3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)octane-2,3,4,5,6-pentol)

3D MOL for NP0266861 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-1-({3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)octane-2,3,4,5,6-pentol)

3D SDF for NP0266861 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-1-({3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)octane-2,3,4,5,6-pentol)

3D-SDF for NP0266861 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-1-({3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)octane-2,3,4,5,6-pentol)

PDB for NP0266861 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-1-({3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)octane-2,3,4,5,6-pentol)

3D PDB for NP0266861 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-1-({3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)octane-2,3,4,5,6-pentol)

SMILES for NP0266861 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-1-({3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)octane-2,3,4,5,6-pentol)

INCHI for NP0266861 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-1-({3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)octane-2,3,4,5,6-pentol)

Structure for NP0266861 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-1-({3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)octane-2,3,4,5,6-pentol)

3D Structure for NP0266861 (7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-1-({3-[(8-cyclohexyloctyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)octane-2,3,4,5,6-pentol)