NP-MRD: Showing NP-Card for Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside] (NP0336151)

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Record Information

Version

2.0

Created at

2024-09-11 04:58:09 UTC

Updated at

2024-09-11 04:58:09 UTC

NP-MRD ID

NP0336151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside]

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307302D          

 48 54  0  0  0  0            999 V2000
    9.4481   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723   -2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405   -2.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208   -3.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890   -4.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769   -3.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966   -3.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8844   -2.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602   -2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6329   -3.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693   -4.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450   -4.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284   -2.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 17  1  1  0  0  0  0
 18 11  2  0  0  0  0
 18 15  1  0  0  0  0
 19  3  1  0  0  0  0
 19 12  1  0  0  0  0
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 21  7  1  0  0  0  0
 21 18  1  0  0  0  0
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 23 22  1  0  0  0  0
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 28 25  1  0  0  0  0
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 31 17  1  0  0  0  0
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 33  2  1  0  0  0  0
 33  8  1  0  0  0  0
 33 21  1  0  0  0  0
 34  9  1  0  0  0  0
 34 16  1  0  0  0  0
 34 19  1  0  0  0  0
 34 22  1  0  0  0  0
 35 10  1  0  0  0  0
 35 23  1  0  0  0  0
 35 33  1  0  0  0  0
 36 14  1  0  0  0  0
 37 16  1  0  0  0  0
 38 24  1  0  0  0  0
 39 26  2  0  0  0  0
 40 28  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  1  0  0  0  0
 43 35  1  0  0  0  0
 44 15  1  0  0  0  0
 44 26  1  0  0  0  0
 45 17  1  0  0  0  0
 45 27  1  0  0  0  0
 46 20  1  0  0  0  0
 46 27  1  0  0  0  0
 47 25  1  0  0  0  0
 47 32  1  0  0  0  0
 48 31  1  0  0  0  0
 48 32  1  0  0  0  0
M  END


  Mrv2104 05262307302D          

 48 54  0  0  0  0            999 V2000
    9.4481   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723   -2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405   -2.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208   -3.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890   -4.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769   -3.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966   -3.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8844   -2.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602   -2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6329   -3.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693   -4.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450   -4.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284   -2.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 17  1  1  0  0  0  0
 18 11  2  0  0  0  0
 18 15  1  0  0  0  0
 19  3  1  0  0  0  0
 19 12  1  0  0  0  0
 20  5  1  0  0  0  0
 20 12  1  0  0  0  0
 21  7  1  0  0  0  0
 21 18  1  0  0  0  0
 22  6  1  0  0  0  0
 23  4  1  0  0  0  0
 23 22  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 11  1  0  0  0  0
 27 13  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 17  1  0  0  0  0
 31 24  1  0  0  0  0
 32 30  1  0  0  0  0
 33  2  1  0  0  0  0
 33  8  1  0  0  0  0
 33 21  1  0  0  0  0
 34  9  1  0  0  0  0
 34 16  1  0  0  0  0
 34 19  1  0  0  0  0
 34 22  1  0  0  0  0
 35 10  1  0  0  0  0
 35 23  1  0  0  0  0
 35 33  1  0  0  0  0
 36 14  1  0  0  0  0
 37 16  1  0  0  0  0
 38 24  1  0  0  0  0
 39 26  2  0  0  0  0
 40 28  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  1  0  0  0  0
 43 35  1  0  0  0  0
 44 15  1  0  0  0  0
 44 26  1  0  0  0  0
 45 17  1  0  0  0  0
 45 27  1  0  0  0  0
 46 20  1  0  0  0  0
 46 27  1  0  0  0  0
 47 25  1  0  0  0  0
 47 32  1  0  0  0  0
 48 31  1  0  0  0  0
 48 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(CO)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1

> <INCHI_IDENTIFIER>
InChI=1/C35H54O13/c1-17-31(48-32-30(42)29(41)28(40)25(14-36)47-32)24(38)13-27(45-17)46-20-5-9-34(16-37)19(12-20)3-4-23-22(34)6-8-33(2)21(7-10-35(23,33)43)18-11-26(39)44-15-18/h11,17,19-25,27-32,36-38,40-43H,3-10,12-16H2,1-2H3

> <INCHI_KEY>
SKYFMHBUKICSBY-UHFFFAOYNA-N

> <FORMULA>
C35H54O13

> <MOLECULAR_WEIGHT>
682.804

> <EXACT_MASS>
682.356441799

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.34004125405107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{3a-hydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a-(hydroxymethyl)-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
0.19246016866666898

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20425697888908

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.880561447971854

> <JCHEM_PKA_STRONGEST_BASIC>
0.26969041936261046

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999993

> <JCHEM_REFRACTIVITY>
167.18750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{3a-hydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a-(hydroxymethyl)-11a-methyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      17.636  -3.211   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.439   2.970   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.089  -2.398   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.668  -3.753   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.406   4.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.121  -2.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.612  -3.846   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.676  -4.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.084   4.418   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.081  -1.221   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.199  -6.379   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.206  -7.556   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.690  -7.285   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.128  -4.117   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.167  -5.837   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.184  -4.024   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.480   3.667   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.619  -5.024   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.564   4.846   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      21.715  -6.650   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      19.729  -9.005   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.697  -8.463   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.355  -1.089   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.131   5.364   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      15.597  -1.492   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.160  -4.659   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      15.651  -5.566   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   33                                                            
CONECT    3    4   19                                                       
CONECT    4    3   23                                                       
CONECT    5    9   20                                                       
CONECT    6    8   22                                                       
CONECT    7   10   21                                                       
CONECT    8    6   33                                                       
CONECT    9    5   34                                                       
CONECT   10    7   35                                                       
CONECT   11   18   26                                                       
CONECT   12   19   20                                                       
CONECT   13   24   27                                                       
CONECT   14   25   36                                                       
CONECT   15   18   44                                                       
CONECT   16   34   37                                                       
CONECT   17    1   31   45                                                  
CONECT   18   11   15   21                                                  
CONECT   19    3   12   34                                                  
CONECT   20    5   12   46                                                  
CONECT   21    7   18   33                                                  
CONECT   22    6   23   34                                                  
CONECT   23    4   22   35                                                  
CONECT   24   13   31   38                                                  
CONECT   25   14   28   47                                                  
CONECT   26   11   39   44                                                  
CONECT   27   13   45   46                                                  
CONECT   28   25   29   40                                                  
CONECT   29   28   30   41                                                  
CONECT   30   29   32   42                                                  
CONECT   31   17   24   48                                                  
CONECT   32   30   47   48                                                  
CONECT   33    2    8   21   35                                             
CONECT   34    9   16   19   22                                             
CONECT   35   10   23   33   43                                             
CONECT   36   14                                                            
CONECT   37   16                                                            
CONECT   38   24                                                            
CONECT   39   26                                                            
CONECT   40   28                                                            
CONECT   41   29                                                            
CONECT   42   30                                                            
CONECT   43   35                                                            
CONECT   44   15   26                                                       
CONECT   45   17   27                                                       
CONECT   46   20   27                                                       
CONECT   47   25   32                                                       
CONECT   48   31   32                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₁₃

Average Mass

682.8040 Da

Monoisotopic Mass

682.35644 Da

IUPAC Name

4-{3a-hydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a-(hydroxymethyl)-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one

Traditional Name

4-{3a-hydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a-(hydroxymethyl)-11a-methyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(CO)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1

InChI Identifier

InChI=1/C35H54O13/c1-17-31(48-32-30(42)29(41)28(40)25(14-36)47-32)24(38)13-27(45-17)46-20-5-9-34(16-37)19(12-20)3-4-23-22(34)6-8-33(2)21(7-10-35(23,33)43)18-11-26(39)44-15-18/h11,17,19-25,27-32,36-38,40-43H,3-10,12-16H2,1-2H3

InChI Key

SKYFMHBUKICSBY-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.19	ChemAxon
pKa (Strongest Acidic)	9.88	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	167.19 m³·mol⁻¹	ChemAxon
Polarizability	73.34 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

Not Available

References

General References

Not Available

Showing NP-Card for Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside] (NP0336151)

MOL for NP0336151 (Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside])

3D MOL for NP0336151 (Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside])

3D SDF for NP0336151 (Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside])

3D-SDF for NP0336151 (Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside])

PDB for NP0336151 (Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside])

3D PDB for NP0336151 (Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside])

SMILES for NP0336151 (Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside])

INCHI for NP0336151 (Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside])

Structure for NP0336151 (Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside])

3D Structure for NP0336151 (Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside])