NP-MRD: Showing NP-Card for 2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-9'-yl propanoate (NP0218356)

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Record Information

Version

2.0

Created at

2022-09-05 19:00:21 UTC

Updated at

2022-09-05 19:00:21 UTC

NP-MRD ID

NP0218356

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-9'-yl propanoate

Description

2',7'-Bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]Octadecane]-9'-yl propanoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-9'-yl propanoate is found in Junceella fragilis. 2',7'-Bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]Octadecane]-9'-yl propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004231514462D          

 39 43  0  0  0  0            999 V2000
    3.6427    5.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    4.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    4.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    3.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    3.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    3.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    2.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    1.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    1.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    2.9387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    3.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    0.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -0.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    1.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    0.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729    2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    3.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495    1.7755    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  2  0  0  0  0
  3  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
  8 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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END


  Mrv1533004231514462D          

 39 43  0  0  0  0            999 V2000
    3.6427    5.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    4.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    4.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    3.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    3.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    3.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    3.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    2.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    1.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    1.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    2.9387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    3.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    0.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -0.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    1.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    0.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729    2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    3.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495    1.7755    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  2  0  0  0  0
  3  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
  8 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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218356

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1CC2(O)OC3(C(C)C(=O)OC3C(Cl)C2=C)C(OC(C)=O)C2C3(CO3)CCC(OC(C)=O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H35ClO11/c1-7-18(31)37-17-10-26(33)12(2)19(28)21-27(39-26,13(3)23(32)38-21)22(36-15(5)30)20-24(17,6)16(35-14(4)29)8-9-25(20)11-34-25/h13,16-17,19-22,33H,2,7-11H2,1,3-6H3

> <INCHI_KEY>
NNVBXBWHZOQNNB-UHFFFAOYSA-N

> <FORMULA>
C27H35ClO11

> <MOLECULAR_WEIGHT>
571.02

> <EXACT_MASS>
570.1867896

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.162698647505465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane]-9'-yl propanoate

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.9990587923333318

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.370787066159084

> <JCHEM_PKA_STRONGEST_BASIC>
-4.007459129958251

> <JCHEM_POLAR_SURFACE_AREA>
147.19

> <JCHEM_REFRACTIVITY>
130.00849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane]-9'-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       6.800  10.058   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.922   8.523   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.654   7.650   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.263   8.311   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.777   6.115   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.508   5.241   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.173   6.082   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.601   5.765   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.642   7.305   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.341   4.316   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.907   2.979   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.568   1.403   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.139   0.035   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.956   1.092   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.595  -0.309   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.712   2.432   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.636   3.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.101   5.086   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      -2.588   5.486   0.000  0.00  0.00          Cl+0
HETATM   20  C   UNK     0       0.049   6.163   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.333   7.655   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.371   2.169   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.102   0.653   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.654   0.128   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.385  -1.389   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.653  -0.687   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.947   2.414   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.820   3.682   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.843   4.833   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.356   3.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.017   2.169   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.143   0.901   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.608   1.023   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.485  -0.512   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.217   0.362   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.229   4.828   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.764   4.705   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.638   5.973   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.426   3.314   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   20                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   17   22                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    8   21                                                  
CONECT   21   20                                                            
CONECT   22   11   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   33                                                  
CONECT   28   27    6   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   27   34   35                                             
CONECT   34   33   35                                                       
CONECT   35   34   33                                                       
CONECT   36   30   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Value	Source
2',7'-Bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0,.0,]octadecane]-9'-yl propanoic acid	Generator
2',7'-Bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane]-9'-yl propanoic acid	Generator

Chemical Formula

C₂₇H₃₅ClO₁₁

Average Mass

571.0200 Da

Monoisotopic Mass

570.18679 Da

IUPAC Name

2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane]-9'-yl propanoate

Traditional Name

2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecane]-9'-yl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1CC2(O)OC3(C(C)C(=O)OC3C(Cl)C2=C)C(OC(C)=O)C2C3(CO3)CCC(OC(C)=O)C12C

InChI Identifier

InChI=1S/C27H35ClO11/c1-7-18(31)37-17-10-26(33)12(2)19(28)21-27(39-26,13(3)23(32)38-21)22(36-15(5)30)20-24(17,6)16(35-14(4)29)8-9-25(20)11-34-25/h13,16-17,19-22,33H,2,7-11H2,1,3-6H3

InChI Key

NNVBXBWHZOQNNB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Junceella fragilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Furopyran
Gamma butyrolactone
Oxane
Pyran
Furan
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Lactone
Ether
Oxirane
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	2.37	ALOGPS
logP	2	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.37	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	147.19 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	130.01 m³·mol⁻¹	ChemAxon
Polarizability	55.16 Å³	ChemAxon
Number of Rings	5	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

74323418

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-9'-yl propanoate (NP0218356)

MOL for NP0218356 (2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-9'-yl propanoate)

3D MOL for NP0218356 (2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-9'-yl propanoate)

3D SDF for NP0218356 (2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-9'-yl propanoate)

3D-SDF for NP0218356 (2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-9'-yl propanoate)

PDB for NP0218356 (2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-9'-yl propanoate)

3D PDB for NP0218356 (2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-9'-yl propanoate)

SMILES for NP0218356 (2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-9'-yl propanoate)

INCHI for NP0218356 (2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-9'-yl propanoate)

Structure for NP0218356 (2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-9'-yl propanoate)

3D Structure for NP0218356 (2',7'-bis(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-9'-yl propanoate)