NP-MRD: Showing NP-Card for Lycopanerol F (NP0075535)

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Record Information

Version

1.0

Created at

2022-04-28 20:48:37 UTC

Updated at

2022-04-28 20:48:37 UTC

NP-MRD ID

NP0075535

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lycopanerol F

Description

(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-{[(2R,6R,10R)-2-[(2R,5R)-5-[(2R,6R,10R)-2-{[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-ol belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Lycopanerol F is found in Botryococcus braunii. Based on a literature review very few articles have been published on (2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-{[(2R,6R,10R)-2-[(2R,5R)-5-[(2R,6R,10R)-2-{[(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-ol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282222482D          

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M  END


  Mrv1652304282222482D          

127129  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0075535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)(O)[C@H]1CC[C@@H](O1)[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]1CC[C@@H](O1)[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]1CC[C@@H](O1)[C@@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C120H236O7/c1-91(2)49-31-55-97(13)61-37-67-103(19)73-43-85-115(25,121)109-79-81-111(123-109)117(27,87-45-75-105(21)69-39-63-99(15)57-33-51-93(5)6)126-119(29,89-47-77-107(23)71-41-65-101(17)59-35-53-95(9)10)113-83-84-114(125-113)120(30,90-48-78-108(24)72-42-66-102(18)60-36-54-96(11)12)127-118(28,88-46-76-106(22)70-40-64-100(16)58-34-52-94(7)8)112-82-80-110(124-112)116(26,122)86-44-74-104(20)68-38-62-98(14)56-32-50-92(3)4/h91-114,121-122H,31-90H2,1-30H3/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116+,117+,118+,119-,120-/m1/s1

> <INCHI_KEY>
QIKWYKOHENNMID-SKXOGCIOSA-N

> <FORMULA>
C120H236O7

> <MOLECULAR_WEIGHT>
1791.201

> <EXACT_MASS>
1789.811109939

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
363

> <JCHEM_AVERAGE_POLARIZABILITY>
55.44684587811078

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-{[(2R,6R,10R)-2-[(2R,5R)-5-[(2R,6R,10R)-2-{[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-ol

> <ALOGPS_LOGP>
8.99

> <JCHEM_LOGP>
41.95835834966666

> <ALOGPS_LOGS>
-8.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.35764675521758

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.755586763889617

> <JCHEM_PKA_STRONGEST_BASIC>
-3.211435829371255

> <JCHEM_POLAR_SURFACE_AREA>
86.61000000000001

> <JCHEM_REFRACTIVITY>
557.4420999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
82

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-{[(2R,6R,10R)-2-[(2R,5R)-5-[(2R,6R,10R)-2-{[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.742  -2.589   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.512  -3.923   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.845  -3.153   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.845  -1.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.385  -1.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.155  -0.279   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.695  -0.279   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.465  -1.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.695  -2.946   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.005  -1.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.775  -2.946   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.315  -2.946   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.085  -4.280   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.315  -5.614   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.625  -4.280   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -15.395  -5.614   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.935  -5.614   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -17.705  -6.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.935  -8.281   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -19.245  -6.947   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.305  -1.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.845  -0.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.091   0.832   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.615   2.297   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.075   2.297   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.599   0.832   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.170   3.543   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.924   2.638   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.483   3.264   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.109   1.857   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.339   0.524   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.369  -0.621   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.776   0.006   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.615   1.537   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.110  -0.764   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.880   0.569   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.420   0.569   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.190   1.903   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.730   1.903   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.500   3.237   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.040   3.237   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.810   4.570   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.350   4.570   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.120   5.904   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.660   5.904   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.430   7.238   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.970   7.238   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.740   8.571   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.740   5.904   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.120   3.237   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.500   0.569   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.444  -1.534   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.340  -2.098   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.889   3.891   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.050   5.422   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.457   6.048   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.618   7.580   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.372   8.485   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.025   8.206   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.186   9.738   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.593  10.364   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.754  11.896   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.508  12.801   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.161  12.522   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.322  14.054   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.729  14.680   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.890  16.212   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.644  17.117   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      11.296  16.838   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.144   4.671   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.265   4.789   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -1.891   6.196   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -0.986   7.442   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -1.613   8.848   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -0.707  10.094   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -1.334  11.501   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -0.429  12.747   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -1.055  14.154   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -2.586  14.315   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -0.150  15.400   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -0.776  16.807   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       0.129  18.053   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -0.497  19.459   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -2.029  19.620   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       0.408  20.705   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -3.144   9.009   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -3.416   4.448   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -3.282  -5.256   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -2.655  -6.663   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -3.800  -7.694   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -5.133  -6.924   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      -4.813  -5.417   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      -6.540  -7.550   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -7.947  -8.176   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -8.108  -9.708   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -9.515 -10.334   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      -9.676 -11.866   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -11.083 -12.492   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      -8.430 -12.771   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      -8.591 -14.303   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      -7.345 -15.208   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      -7.506 -16.740   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      -6.260 -17.645   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      -6.421 -19.176   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      -5.175 -20.081   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      -5.336 -21.613   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      -4.090 -22.518   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      -6.743 -22.239   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      -8.913 -17.366   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      -7.167  -6.143   0.000  0.00  0.00           C+0
HETATM  111  O   UNK     0      -5.914  -8.957   0.000  0.00  0.00           O+0
HETATM  112  C   UNK     0      -1.178  -4.693   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0       0.156  -3.923   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0       1.489  -4.693   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0       2.823  -3.923   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0       2.823  -2.383   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0       4.157  -4.693   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0       5.490  -3.923   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0       6.824  -4.693   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0       8.158  -3.923   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0       8.158  -2.383   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0       9.491  -4.693   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      10.825  -3.923   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      12.159  -4.693   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0      13.492  -3.923   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0      13.492  -2.383   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0      14.826  -4.693   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   88  112                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   21   22                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    4                                                            
CONECT   22    4   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25   28   71   87                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   54   70                                             
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   30                                                       
CONECT   35   33   36   52   53                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   51                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   43                                                            
CONECT   51   39                                                            
CONECT   52   35                                                            
CONECT   53   35                                                            
CONECT   54   29   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   29                                                            
CONECT   71   27   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   86                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   74                                                            
CONECT   87   27                                                            
CONECT   88    2   89   92                                                  
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92   93                                                  
CONECT   92   91   88                                                       
CONECT   93   91   94  110  111                                             
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103  109                                                  
CONECT  103  102  104                                                       
CONECT  104  103  105                                                       
CONECT  105  104  106                                                       
CONECT  106  105  107  108                                                  
CONECT  107  106                                                            
CONECT  108  106                                                            
CONECT  109  102                                                            
CONECT  110   93                                                            
CONECT  111   93                                                            
CONECT  112    2  113                                                       
CONECT  113  112  114                                                       
CONECT  114  113  115                                                       
CONECT  115  114  116  117                                                  
CONECT  116  115                                                            
CONECT  117  115  118                                                       
CONECT  118  117  119                                                       
CONECT  119  118  120                                                       
CONECT  120  119  121  122                                                  
CONECT  121  120                                                            
CONECT  122  120  123                                                       
CONECT  123  122  124                                                       
CONECT  124  123  125                                                       
CONECT  125  124  126  127                                                  
CONECT  126  125                                                            
CONECT  127  125                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  258    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂₀H₂₃₆O₇

Average Mass

1791.2010 Da

Monoisotopic Mass

1789.81111 Da

IUPAC Name

(2S,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-{[(2R,6R,10R)-2-[(2R,5R)-5-[(2R,6R,10R)-2-{[(2S,6R,10R)-2-[(2R,5R)-5-[(2R,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-ol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)(O)[C@H]1CC[C@@H](O1)[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]1CC[C@@H](O1)[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]1CC[C@@H](O1)[C@@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C120H236O7/c1-91(2)49-31-55-97(13)61-37-67-103(19)73-43-85-115(25,121)109-79-81-111(123-109)117(27,87-45-75-105(21)69-39-63-99(15)57-33-51-93(5)6)126-119(29,89-47-77-107(23)71-41-65-101(17)59-35-53-95(9)10)113-83-84-114(125-113)120(30,90-48-78-108(24)72-42-66-102(18)60-36-54-96(11)12)127-118(28,88-46-76-106(22)70-40-64-100(16)58-34-52-94(7)8)112-82-80-110(124-112)116(26,122)86-44-74-104(20)68-38-62-98(14)56-32-50-92(3)4/h91-114,121-122H,31-90H2,1-30H3/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116+,117+,118+,119-,120-/m1/s1

InChI Key

QIKWYKOHENNMID-SKXOGCIOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Botryococcus braunii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Tetrahydrofuran
Tertiary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	8.99	ALOGPS
logP	41.96	ChemAxon
logS	-8.5	ALOGPS
pKa (Strongest Acidic)	13.76	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.61 Å²	ChemAxon
Rotatable Bond Count	82	ChemAxon
Refractivity	557.44 m³·mol⁻¹	ChemAxon
Polarizability	55.45 Å³	ChemAxon
Number of Rings	3	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

163057227

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Lycopanerol F (NP0075535)

MOL for NP0075535 (Lycopanerol F)

3D MOL for NP0075535 (Lycopanerol F)

3D SDF for NP0075535 (Lycopanerol F)

3D-SDF for NP0075535 (Lycopanerol F)

PDB for NP0075535 (Lycopanerol F)

3D PDB for NP0075535 (Lycopanerol F)

SMILES for NP0075535 (Lycopanerol F)

INCHI for NP0075535 (Lycopanerol F)

Structure for NP0075535 (Lycopanerol F)

3D Structure for NP0075535 (Lycopanerol F)