NP-MRD: Showing NP-Card for Olitorin (NP0336567)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 06:53:22 UTC

Updated at

2024-09-11 06:53:22 UTC

NP-MRD ID

NP0336567

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Olitorin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262309252D          

 49 55  0  0  0  0            999 V2000
    6.1692   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934   -0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616   -1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5419   -2.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101   -2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979   -2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813   -1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    3.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3540   -2.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904   -3.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6661   -3.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767    0.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495   -1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  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 13  1  0  0  0  0
 20  6  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 24 14  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 17  1  0  0  0  0
 30 23  1  0  0  0  0
 31 29  1  0  0  0  0
 32  2  1  0  0  0  0
 32  7  1  0  0  0  0
 32 20  1  0  0  0  0
 33  8  1  0  0  0  0
 33 16  1  0  0  0  0
 33 21  1  0  0  0  0
 34  9  1  0  0  0  0
 34 13  1  0  0  0  0
 34 33  1  0  0  0  0
 35 10  1  0  0  0  0
 35 22  1  0  0  0  0
 35 32  1  0  0  0  0
 36 14  1  0  0  0  0
 37 16  2  0  0  0  0
 38 23  1  0  0  0  0
 39 25  2  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 34  1  0  0  0  0
 44 35  1  0  0  0  0
 45 15  1  0  0  0  0
 45 25  1  0  0  0  0
 46 17  1  0  0  0  0
 46 26  1  0  0  0  0
 47 19  1  0  0  0  0
 47 26  1  0  0  0  0
 48 24  1  0  0  0  0
 48 31  1  0  0  0  0
 49 30  1  0  0  0  0
 49 31  1  0  0  0  0
M  END


  Mrv2104 05262309252D          

 49 55  0  0  0  0            999 V2000
    6.1692   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934   -0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616   -1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5419   -2.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101   -2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979   -2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813   -1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    3.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3540   -2.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904   -3.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6661   -3.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767    0.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495   -1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  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 13  1  0  0  0  0
 20  6  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 24 14  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 17  1  0  0  0  0
 30 23  1  0  0  0  0
 31 29  1  0  0  0  0
 32  2  1  0  0  0  0
 32  7  1  0  0  0  0
 32 20  1  0  0  0  0
 33  8  1  0  0  0  0
 33 16  1  0  0  0  0
 33 21  1  0  0  0  0
 34  9  1  0  0  0  0
 34 13  1  0  0  0  0
 34 33  1  0  0  0  0
 35 10  1  0  0  0  0
 35 22  1  0  0  0  0
 35 32  1  0  0  0  0
 36 14  1  0  0  0  0
 37 16  2  0  0  0  0
 38 23  1  0  0  0  0
 39 25  2  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 34  1  0  0  0  0
 44 35  1  0  0  0  0
 45 15  1  0  0  0  0
 45 25  1  0  0  0  0
 46 17  1  0  0  0  0
 46 26  1  0  0  0  0
 47 19  1  0  0  0  0
 47 26  1  0  0  0  0
 48 24  1  0  0  0  0
 48 31  1  0  0  0  0
 49 30  1  0  0  0  0
 49 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3

> <INCHI_KEY>
KQBVSIZPUWODNU-UHFFFAOYNA-N

> <FORMULA>
C35H52O14

> <MOLECULAR_WEIGHT>
696.787

> <EXACT_MASS>
696.335706354

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.09399274600335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.7257860990000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19879811948643

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.880535215547035

> <JCHEM_PKA_STRONGEST_BASIC>
0.26896016040884085

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999992

> <JCHEM_REFRACTIVITY>
167.68910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
erysimoside

> <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      11.516  -0.901   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.330   5.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.398   4.257   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.850   5.071   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.904   0.996   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.626   2.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.666   5.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.882   4.528   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.420   0.725   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.351   1.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.682   5.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.968  -0.088   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.929   1.632   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.548  -1.443   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.715   6.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.366   4.799   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.000  -0.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.143   5.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.921   2.809   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.198   4.114   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.373   3.622   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.381   2.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.491  -1.536   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.555  -2.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.205   6.728   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.961   1.089   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.078  -4.069   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.086  -5.246   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.569  -4.975   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.007  -1.807   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.046  -3.527   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.658   4.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.890   3.351   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.413   1.903   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.135   2.716   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.064  -1.714   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.359   5.977   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.498  -2.714   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.685   7.156   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.594  -4.340   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.609  -6.695   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.577  -6.153   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.936   0.454   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.766   1.221   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.989   7.674   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.477   0.818   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.437   2.538   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.039  -2.349   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.530  -3.256   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   32                                                            
CONECT    3    8   19                                                       
CONECT    4    7   21                                                       
CONECT    5    9   22                                                       
CONECT    6   10   20                                                       
CONECT    7    4   32                                                       
CONECT    8    3   33                                                       
CONECT    9    5   34                                                       
CONECT   10    6   35                                                       
CONECT   11   18   25                                                       
CONECT   12   23   26                                                       
CONECT   13   19   34                                                       
CONECT   14   24   36                                                       
CONECT   15   18   45                                                       
CONECT   16   33   37                                                       
CONECT   17    1   30   46                                                  
CONECT   18   11   15   20                                                  
CONECT   19    3   13   47                                                  
CONECT   20    6   18   32                                                  
CONECT   21    4   22   33                                                  
CONECT   22    5   21   35                                                  
CONECT   23   12   30   38                                                  
CONECT   24   14   27   48                                                  
CONECT   25   11   39   45                                                  
CONECT   26   12   46   47                                                  
CONECT   27   24   28   40                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28   31   42                                                  
CONECT   30   17   23   49                                                  
CONECT   31   29   48   49                                                  
CONECT   32    2    7   20   35                                             
CONECT   33    8   16   21   34                                             
CONECT   34    9   13   33   43                                             
CONECT   35   10   22   32   44                                             
CONECT   36   14                                                            
CONECT   37   16                                                            
CONECT   38   23                                                            
CONECT   39   25                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   34                                                            
CONECT   44   35                                                            
CONECT   45   15   25                                                       
CONECT   46   17   26                                                       
CONECT   47   19   26                                                       
CONECT   48   24   31                                                       
CONECT   49   30   31                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₁₄

Average Mass

696.7870 Da

Monoisotopic Mass

696.33571 Da

IUPAC Name

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

Traditional Name

erysimoside

CAS Registry Number

Not Available

SMILES

CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

InChI Identifier

InChI=1/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3

InChI Key

KQBVSIZPUWODNU-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	-0.73	ChemAxon
pKa (Strongest Acidic)	9.88	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	167.69 m³·mol⁻¹	ChemAxon
Polarizability	73.09 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 Olitorin (NP0336567)

MOL for NP0336567 (Olitorin)

3D MOL for NP0336567 (Olitorin)

3D SDF for NP0336567 (Olitorin)

3D-SDF for NP0336567 (Olitorin)

PDB for NP0336567 (Olitorin)

3D PDB for NP0336567 (Olitorin)

SMILES for NP0336567 (Olitorin)

INCHI for NP0336567 (Olitorin)

Structure for NP0336567 (Olitorin)

3D Structure for NP0336567 (Olitorin)