NP-MRD: Showing NP-Card for 3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolan]-7-yl acetate (NP0326998)

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Record Information

Version

2.0

Created at

2022-09-12 09:08:38 UTC

Updated at

2022-09-12 09:08:39 UTC

NP-MRD ID

NP0326998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolan]-7-yl acetate

Description

3,8-Dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]Docosane-18,2'-oxolane]-7-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolan]-7-yl acetate is found in Isis hippuris. 3,8-Dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]Docosane-18,2'-oxolane]-7-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241500032D          

 38 44  0  0  0  0            999 V2000
    1.3060   -0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    0.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8976   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7382   -0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3830   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2053   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6734   -0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4958   -0.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190   -1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0286   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6742   -1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2062   -1.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277   -2.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927   -0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556   -2.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -2.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870   -2.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4327   -2.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9007   -3.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6103   -3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -1.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -1.6699    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 11 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 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
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END


  Mrv1533004241500032D          

 38 44  0  0  0  0            999 V2000
    1.3060   -0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    0.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8976   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7382   -0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3830   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2053   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6734   -0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4958   -0.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190   -1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0286   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6742   -1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2062   -1.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277   -2.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927   -0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556   -2.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -2.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870   -2.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4327   -2.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9007   -3.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6103   -3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -1.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -1.6699    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 11 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 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
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(OC3CC4C5CCC6CC(O)C(CC6(C)C5C(O)CC44C3C2(C)OC4=O)OC(C)=O)OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O8/c1-14-11-30(38-26(14,3)4)28(6)24-21(36-30)10-18-17-8-7-16-9-19(32)22(35-15(2)31)13-27(16,5)23(17)20(33)12-29(18,24)25(34)37-28/h14,16-24,32-33H,7-13H2,1-6H3

> <INCHI_KEY>
XXBHLYMBYQEHIT-UHFFFAOYSA-N

> <FORMULA>
C30H44O8

> <MOLECULAR_WEIGHT>
532.674

> <EXACT_MASS>
532.303618377

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.75295517675161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolane]-7-yl acetate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.4956963883333323

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.959517324135831

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.089851674001668

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8498303210992137

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002

> <JCHEM_REFRACTIVITY>
135.5765

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolane]-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.438  -0.494   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.846  -1.118   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.178  -0.346   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.324  -1.375   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.946   0.064   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.527  -0.046   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.011   0.473   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.009  -0.753   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.578  -0.626   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.239   0.765   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.775   0.887   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.648  -0.381   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.183  -0.258   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.057  -1.527   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.592  -1.404   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.395  -2.917   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.860  -3.040   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.987  -1.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.325  -3.162   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.452  -1.894   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.810  -3.301   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.678  -4.573   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.269  -3.386   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.211  -2.168   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.760  -1.552   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.504  -2.428   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.256  -3.330   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.130  -3.868   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.675  -3.703   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.633  -4.910   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      18.269  -4.185   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.608  -5.576   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.481  -6.844   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.073  -5.699   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.700  -2.783   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.168  -2.624   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.834  -4.127   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.709  -3.117   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26   35                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   12   19   20                                             
CONECT   19   18                                                            
CONECT   20   18    9   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23    8   25   29                                             
CONECT   25   24    6   26                                                  
CONECT   26   25    4   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31   16   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    4   36                                                       
CONECT   36   35    2   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Value	Source
3,8-Dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolane]-7-yl acetic acid	Generator

Chemical Formula

C₃₀H₄₄O₈

Average Mass

532.6740 Da

Monoisotopic Mass

532.30362 Da

IUPAC Name

3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolane]-7-yl acetate

Traditional Name

3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolane]-7-yl acetate

CAS Registry Number

Not Available

SMILES

CC1CC2(OC3CC4C5CCC6CC(O)C(CC6(C)C5C(O)CC44C3C2(C)OC4=O)OC(C)=O)OC1(C)C

InChI Identifier

InChI=1S/C30H44O8/c1-14-11-30(38-26(14,3)4)28(6)24-21(36-30)10-18-17-8-7-16-9-19(32)22(35-15(2)31)13-27(16,5)23(17)20(33)12-29(18,24)25(34)37-28/h14,16-24,32-33H,7-13H2,1-6H3

InChI Key

XXBHLYMBYQEHIT-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclohexenone
Vinylogous acid
Ketone
Monocarboxylic acid or derivatives
Enol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
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	2.72	ALOGPS
logP	2.5	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	135.58 m³·mol⁻¹	ChemAxon
Polarizability	58.75 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

85422585

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolan]-7-yl acetate (NP0326998)

MOL for NP0326998 (3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolan]-7-yl acetate)

3D MOL for NP0326998 (3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolan]-7-yl acetate)

3D SDF for NP0326998 (3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolan]-7-yl acetate)

3D-SDF for NP0326998 (3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolan]-7-yl acetate)

PDB for NP0326998 (3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolan]-7-yl acetate)

3D PDB for NP0326998 (3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolan]-7-yl acetate)

SMILES for NP0326998 (3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolan]-7-yl acetate)

INCHI for NP0326998 (3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolan]-7-yl acetate)

Structure for NP0326998 (3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolan]-7-yl acetate)

3D Structure for NP0326998 (3,8-dihydroxy-4',5,5',5',19-pentamethyl-21-oxo-17,20-dioxaspiro[hexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosane-18,2'-oxolan]-7-yl acetate)