NP-MRD: Showing NP-Card for 7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione (NP0243655)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 04:15:16 UTC

Updated at

2022-09-07 04:15:16 UTC

NP-MRD ID

NP0243655

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione

Description

7,8,18-Trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]Docosane-6,2'-oxolane]-5',15-dione belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. 7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione is found in Physalis philadelphica. 7,8,18-Trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]Docosane-6,2'-oxolane]-5',15-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004191523242D          

 38 44  0  0  0  0            999 V2000
   -0.4740   -1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -1.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -0.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    0.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319    0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495   -1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329   -1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1037   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336   -0.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349   -0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1987   -0.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2385   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7712   -1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812   -2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    0.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440    0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    0.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012   -0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -1.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944   -2.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -2.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -1.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -2.3777    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 12 31  1  0  0  0  0
 16 31  1  0  0  0  0
 14 32  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  7 36  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END


  Mrv1533004191523242D          

 38 44  0  0  0  0            999 V2000
   -0.4740   -1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -1.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -0.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    0.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319    0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495   -1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329   -1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1037   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336   -0.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349   -0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1987   -0.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2385   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7712   -1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812   -2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    0.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440    0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    0.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012   -0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -1.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944   -2.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -2.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -1.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -2.3777    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 12 31  1  0  0  0  0
 16 31  1  0  0  0  0
 14 32  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  7 36  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243655

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(=O)C2(C)C3CCC4(C)C(CC5OC6(OC(=O)C(C)C6C)C(O)C(C)(O)C45)C3CC3OC23C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O9/c1-12-13(2)29(38-23(12)32)24(33)27(5,34)21-17(36-29)10-16-14-9-20-28(37-20)22(31)18(35-6)11-19(30)26(28,4)15(14)7-8-25(16,21)3/h12-18,20-22,24,31,33-34H,7-11H2,1-6H3

> <INCHI_KEY>
FMXASOLJOQKFKS-UHFFFAOYSA-N

> <FORMULA>
C29H42O9

> <MOLECULAR_WEIGHT>
534.646

> <EXACT_MASS>
534.282882932

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
56.65962982860627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.8272925543333303

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.978895726072611

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.086751017125499

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4238439707340866

> <JCHEM_POLAR_SURFACE_AREA>
135.05

> <JCHEM_REFRACTIVITY>
132.1488

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -0.885  -3.536   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.364  -2.087   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.152  -1.813   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.673  -0.364   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.188  -0.091   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.710   1.358   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.183  -1.267   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.704   0.182   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.698  -0.993   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.220   0.456   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.735   0.729   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.730  -0.447   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.399   0.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.208  -1.896   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.426  -2.839   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.699  -1.973   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.195  -2.340   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.260  -1.228   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.436  -0.234   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.745  -1.045   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.171  -0.462   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.378  -2.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.373  -3.716   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.843  -2.654   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.032  -3.963   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.830   0.251   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.895   1.363   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.334   0.617   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.955   2.027   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.054   1.474   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.269  -0.495   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.693  -2.169   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.172  -3.618   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.656  -3.892   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.141  -4.165   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.662  -2.716   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.146  -2.989   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.625  -4.438   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   36                                             
CONECT    8    7                                                            
CONECT    9    7   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   31                                             
CONECT   13   12                                                            
CONECT   14   12   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24   26                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18   25                                                  
CONECT   25   24                                                            
CONECT   26   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   12   16                                                  
CONECT   32   14    9   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   36                                                       
CONECT   36   35    7   34   37                                             
CONECT   37   36    3   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₉

Average Mass

534.6460 Da

Monoisotopic Mass

534.28288 Da

IUPAC Name

7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione

Traditional Name

7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione

CAS Registry Number

Not Available

SMILES

COC1CC(=O)C2(C)C3CCC4(C)C(CC5OC6(OC(=O)C(C)C6C)C(O)C(C)(O)C45)C3CC3OC23C1O

InChI Identifier

InChI=1S/C29H42O9/c1-12-13(2)29(38-23(12)32)24(33)27(5,34)21-17(36-29)10-16-14-9-20-28(37-20)22(31)18(35-6)11-19(30)26(28,4)15(14)7-8-25(16,21)3/h12-18,20-22,24,31,33-34H,7-11H2,1-6H3

InChI Key

FMXASOLJOQKFKS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Physalis philadelphica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Triterpenoid
Spirostane skeleton
Withanolide-skeleton
Prostaglandin skeleton
Eicosanoid
5,6-epoxysteroid
Oxepane
Ketal
Gamma butyrolactone
Monosaccharide
Oxane
Fatty acyl
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Dialkyl ether
Acetal
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Alcohol
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	1.77	ALOGPS
logP	1.83	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	135.05 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	132.15 m³·mol⁻¹	ChemAxon
Polarizability	56.66 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

74822192

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione (NP0243655)

MOL for NP0243655 (7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione)

3D MOL for NP0243655 (7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione)

3D SDF for NP0243655 (7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione)

3D-SDF for NP0243655 (7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione)

PDB for NP0243655 (7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione)

3D PDB for NP0243655 (7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione)

SMILES for NP0243655 (7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione)

INCHI for NP0243655 (7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione)

Structure for NP0243655 (7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione)

3D Structure for NP0243655 (7,8,18-trihydroxy-17-methoxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolane]-5',15-dione)