NP-MRD: Showing NP-Card for 5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate (NP0317205)

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Record Information

Version

2.0

Created at

2022-09-11 16:55:19 UTC

Updated at

2022-09-11 16:55:20 UTC

NP-MRD ID

NP0317205

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate

Description

5,10,18-Trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadecan-17-yl acetate belongs to the class of organic compounds known as gorgostanes and derivatives. These are steroids containing a gorgostane moiety, which a skeleton characterized by the presence. 5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate is found in Isis hippuris. 5,10,18-Trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadecan-17-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004181501332D          

 38 43  0  0  0  0            999 V2000
    9.6775    2.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4675    1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142    3.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7997    3.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5898    3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4163    3.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4769    2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -0.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    3.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    4.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    4.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744    5.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 16 29  1  0  0  0  0
 29 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
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 12 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END


  Mrv1533004181501332D          

 38 43  0  0  0  0            999 V2000
    9.6775    2.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4675    1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142    3.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7997    3.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5898    3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4163    3.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4769    2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -0.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    3.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    4.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    4.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744    5.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 16 29  1  0  0  0  0
 29 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
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 12 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317205

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)C1(C)CC1C(C)C1CCC2C3C(O)C4OC44CC(O)CCC4(C)C3C(O)C(OC(C)=O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O6/c1-15(2)17(4)29(6)14-22(29)16(3)20-9-10-21-23-24(26(36)27(31(20,21)8)37-18(5)33)30(7)12-11-19(34)13-32(30)28(38-32)25(23)35/h15-17,19-28,34-36H,9-14H2,1-8H3

> <INCHI_KEY>
DDLFXAOVNKGXCB-UHFFFAOYSA-N

> <FORMULA>
C32H52O6

> <MOLECULAR_WEIGHT>
532.762

> <EXACT_MASS>
532.376389394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
61.50677619495703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.8423991369999984

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.133149259556479

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.544447747078195

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7283233830492692

> <JCHEM_POLAR_SURFACE_AREA>
99.52000000000001

> <JCHEM_REFRACTIVITY>
144.05610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      18.065   4.511   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.526   4.453   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.806   3.092   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.706   5.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.426   7.119   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.168   5.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.844   7.205   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.957   4.174   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.162  -0.181   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.137   0.454   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.230   6.248   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.262   6.790   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.269   7.967   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.753   7.696   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.792   9.416   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    6   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   37                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   21                                                       
CONECT   21   20   19   22   27                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   21   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   16   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   12   15   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Value	Source
5,10,18-Trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0,.0,.0,]octadecan-17-yl acetic acid	Generator
5,10,18-Trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₂O₆

Average Mass

532.7620 Da

Monoisotopic Mass

532.37639 Da

IUPAC Name

5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate

Traditional Name

5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)C(C)C1(C)CC1C(C)C1CCC2C3C(O)C4OC44CC(O)CCC4(C)C3C(O)C(OC(C)=O)C12C

InChI Identifier

InChI=1S/C32H52O6/c1-15(2)17(4)29(6)14-22(29)16(3)20-9-10-21-23-24(26(36)27(31(20,21)8)37-18(5)33)30(7)12-11-19(34)13-32(30)28(38-32)25(23)35/h15-17,19-28,34-36H,9-14H2,1-8H3

InChI Key

DDLFXAOVNKGXCB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Isis hippuris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gorgostanes and derivatives. These are steroids containing a gorgostane moiety, which a skeleton characterized by the presence.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Gorgostanes and derivatives

Direct Parent

Gorgostanes and derivatives

Alternative Parents

Substituents

Gorgostane-skeleton
Steroid ester
5,6-epoxysteroid
Oxepane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Polyol
Alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.42	ALOGPS
logP	3.84	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.54	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.06 m³·mol⁻¹	ChemAxon
Polarizability	61.51 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

73837345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate (NP0317205)

MOL for NP0317205 (5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

3D MOL for NP0317205 (5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

3D SDF for NP0317205 (5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

3D-SDF for NP0317205 (5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

PDB for NP0317205 (5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

3D PDB for NP0317205 (5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

SMILES for NP0317205 (5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

INCHI for NP0317205 (5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

Structure for NP0317205 (5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

3D Structure for NP0317205 (5,10,18-trihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)