NP-MRD: Showing NP-Card for (7r)-7-[(3r,3as,5ar,5br,7as,11as,11br,13s,13ar,13bs)-5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol (NP0285076)

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Record Information

Version

2.0

Created at

2022-09-09 13:04:57 UTC

Updated at

2022-09-09 13:04:57 UTC

NP-MRD ID

NP0285076

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7r)-7-[(3r,3as,5ar,5br,7as,11as,11br,13s,13ar,13bs)-5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol

Description

12-Methylbacteriohopanetetrol 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. (7r)-7-[(3r,3as,5ar,5br,7as,11as,11br,13s,13ar,13bs)-5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol is found in Plakortis simplex. Based on a literature review very few articles have been published on 12-Methylbacteriohopanetetrol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092215042D          

 40 44  0  0  1  0            999 V2000
   -2.8877    4.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    5.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5906    5.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    6.4159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2935    7.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8455    6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004    7.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554    8.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    8.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    8.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    9.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794    8.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    7.8137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9345    7.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    6.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    6.2444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4246    6.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    5.4598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1696    5.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696    5.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    4.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    3.8905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3805    3.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3340    2.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3340    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    3.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    1.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    3.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    3.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    3.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    4.0621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0942    4.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287    4.8467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
 24 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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  1  0  0  0
 40 38  1  1  0  0  0
  2 40  1  0  0  0  0
 18 40  1  0  0  0  0
M  END


  Mrv1652309092215042D          

 40 44  0  0  1  0            999 V2000
   -2.8877    4.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    5.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5906    5.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    6.4159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2935    7.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8455    6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004    7.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554    8.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    8.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    8.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    9.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794    8.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    7.8137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9345    7.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    6.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    6.2444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4246    6.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    5.4598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1696    5.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696    5.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    4.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    3.8905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3805    3.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3340    2.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3340    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    3.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    1.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    3.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    3.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    3.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    4.0621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0942    4.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287    4.8467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
 24 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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  1  0  0  0
 40 38  1  1  0  0  0
  2 40  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285076

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H64O4/c1-22(10-11-26(38)30(40)27(39)21-37)24-12-17-33(5)25(24)13-18-36(8)31(33)23(2)20-29-34(6)16-9-15-32(3,4)28(34)14-19-35(29,36)7/h22-31,37-40H,9-21H2,1-8H3/t22-,23+,24-,25+,26?,27?,28+,29-,30?,31-,33+,34+,35-,36-/m1/s1

> <INCHI_KEY>
KCRHAECLNGOCMY-LOGOXDSBSA-N

> <FORMULA>
C36H64O4

> <MOLECULAR_WEIGHT>
560.904

> <EXACT_MASS>
560.480460541

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
68.72183147361547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R)-7-[(1R,2R,5S,6R,9S,10R,11S,13R,14S,19S)-1,2,9,11,14,18,18-heptamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-1,2,3,4-tetrol

> <JCHEM_LOGP>
6.874976342666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.113699654948054

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.914407126687436

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741465162931267

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
163.18210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7R)-7-[(1R,2R,5S,6R,9S,10R,11S,13R,14S,19S)-1,2,9,11,14,18,18-heptamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-1,2,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.390   8.223   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.360   9.367   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.836  10.832   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.805  11.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.281  13.441   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.312  12.297   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.787  13.761   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.263  15.226   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.233  16.370   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.727  16.050   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.673  17.589   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.202  16.264   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.251  14.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.744  14.265   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.268  12.801   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.299  11.656   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.793  11.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.823  10.192   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.317  10.512   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.317   9.871   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.159   8.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.871   7.262   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.710   5.731   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.623   4.961   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.623   3.421   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.957   5.731   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.291   4.961   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.624   5.731   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.624   7.271   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.958   4.961   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.958   3.421   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.292   5.731   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.292   7.271   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.625   4.961   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.959   5.731   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.117   5.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.148   6.249   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.378   7.583   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.909   7.744   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.853   9.047   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6    7   13                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    4   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19   20   40                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   38                                                  
CONECT   23   22   24   36                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   23   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   22   39   40                                             
CONECT   39   38                                                            
CONECT   40   38    2   18                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₄O₄

Average Mass

560.9040 Da

Monoisotopic Mass

560.48046 Da

IUPAC Name

(7R)-7-[(1R,2R,5S,6R,9S,10R,11S,13R,14S,19S)-1,2,9,11,14,18,18-heptamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-1,2,3,4-tetrol

Traditional Name

(7R)-7-[(1R,2R,5S,6R,9S,10R,11S,13R,14S,19S)-1,2,9,11,14,18,18-heptamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octane-1,2,3,4-tetrol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H64O4/c1-22(10-11-26(38)30(40)27(39)21-37)24-12-17-33(5)25(24)13-18-36(8)31(33)23(2)20-29-34(6)16-9-15-32(3,4)28(34)14-19-35(29,36)7/h22-31,37-40H,9-21H2,1-8H3/t22-,23+,24-,25+,26?,27?,28+,29-,30?,31-,33+,34+,35-,36-/m1/s1

InChI Key

KCRHAECLNGOCMY-LOGOXDSBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Plakortis simplex	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
Steroid
Fatty alcohol
Monosaccharide
Fatty acyl
Secondary alcohol
Polyol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	6.87	ChemAxon
pKa (Strongest Acidic)	12.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	163.18 m³·mol⁻¹	ChemAxon
Polarizability	68.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101050651

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7r)-7-[(3r,3as,5ar,5br,7as,11as,11br,13s,13ar,13bs)-5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol (NP0285076)

MOL for NP0285076 ((7r)-7-[(3r,3as,5ar,5br,7as,11as,11br,13s,13ar,13bs)-5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol)

3D MOL for NP0285076 ((7r)-7-[(3r,3as,5ar,5br,7as,11as,11br,13s,13ar,13bs)-5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol)

3D SDF for NP0285076 ((7r)-7-[(3r,3as,5ar,5br,7as,11as,11br,13s,13ar,13bs)-5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol)

3D-SDF for NP0285076 ((7r)-7-[(3r,3as,5ar,5br,7as,11as,11br,13s,13ar,13bs)-5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol)

PDB for NP0285076 ((7r)-7-[(3r,3as,5ar,5br,7as,11as,11br,13s,13ar,13bs)-5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol)

3D PDB for NP0285076 ((7r)-7-[(3r,3as,5ar,5br,7as,11as,11br,13s,13ar,13bs)-5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol)

SMILES for NP0285076 ((7r)-7-[(3r,3as,5ar,5br,7as,11as,11br,13s,13ar,13bs)-5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol)

INCHI for NP0285076 ((7r)-7-[(3r,3as,5ar,5br,7as,11as,11br,13s,13ar,13bs)-5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol)

Structure for NP0285076 ((7r)-7-[(3r,3as,5ar,5br,7as,11as,11br,13s,13ar,13bs)-5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol)

3D Structure for NP0285076 ((7r)-7-[(3r,3as,5ar,5br,7as,11as,11br,13s,13ar,13bs)-5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol)