NP-MRD: Showing NP-Card for 3,4,13,16-tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoate (NP0219947)

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Record Information

Version

2.0

Created at

2022-09-05 21:06:21 UTC

Updated at

2022-09-05 21:06:21 UTC

NP-MRD ID

NP0219947

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,13,16-tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoate

Description

3,4,13,16-Tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]Nonadeca-8,17-dien-12-yl 2-methylpropanoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 3,4,13,16-Tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]Nonadeca-8,17-dien-12-yl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004251502532D          

 51 56  0  0  0  0            999 V2000
    5.0334   -1.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537   -0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763    0.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -0.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716    0.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -1.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    1.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    2.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    2.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    3.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018    2.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    2.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    1.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690    1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378    1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8625    1.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370    2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723    4.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    4.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5316    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1872    4.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5513    3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587    2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623    3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    2.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    3.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    4.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089    3.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    3.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    2.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    4.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    2.1326    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  2  0  0  0  0
  4  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  2  0  0  0  0
 10 12  1  0  0  0  0
  8 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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  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  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 33 38  1  0  0  0  0
 32 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
 24 51  1  0  0  0  0
 26 51  1  0  0  0  0
M  END


  Mrv1533004251502532D          

 51 56  0  0  0  0            999 V2000
    5.0334   -1.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537   -0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763    0.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -0.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716    0.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -1.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    1.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    2.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    2.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    3.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018    2.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    2.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    1.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690    1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378    1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8625    1.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370    2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723    4.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    4.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5316    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1872    4.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5513    3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587    2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623    3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    2.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    3.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    4.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089    3.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    3.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    2.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    4.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    2.1326    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  2  0  0  0  0
  4  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  2  0  0  0  0
 10 12  1  0  0  0  0
  8 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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  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  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 33 38  1  0  0  0  0
 32 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
 24 51  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219947

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC1C(OC(C)=O)C2C3(CC11CC4=CC(=O)C(C5COC(=O)C5)C4(C)C(OC(C)=O)C(OC(C)=O)C31)C=CC(OC(C)=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O13/c1-17(2)34(45)51-33-28(48-19(4)40)30-35(7,8)25(47-18(3)39)10-11-37(30)16-38(33)14-23-13-24(43)27(22-12-26(44)46-15-22)36(23,9)32(50-21(6)42)29(31(37)38)49-20(5)41/h10-11,13,17,22,25,27-33H,12,14-16H2,1-9H3

> <INCHI_KEY>
MTISXCFAIKDIRG-UHFFFAOYSA-N

> <FORMULA>
C38H48O13

> <MOLECULAR_WEIGHT>
712.789

> <EXACT_MASS>
712.309491606

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.44566477719545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,13,16-tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.281071001333333

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.478858767196535

> <JCHEM_PKA_STRONGEST_BASIC>
-5.241246066755043

> <JCHEM_POLAR_SURFACE_AREA>
174.86999999999998

> <JCHEM_REFRACTIVITY>
175.99790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,13,16-tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       9.396  -3.194   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.185  -1.871   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.724  -1.893   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.434  -0.527   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.222   0.796   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.894  -0.505   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.143   0.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.547   1.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.757  -0.242   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.507  -1.587   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.046  -1.610   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.716  -2.909   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.569   2.386   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.967   2.115   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.434   0.648   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.580   1.446   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.094   3.416   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.557   3.325   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.290   4.611   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.828   4.521   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.400   5.988   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.803   4.801   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.377   4.872   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.505   3.758   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.304   2.491   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.796   2.375   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.379   2.045   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.786   2.763   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.262   2.322   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.137   3.589   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.677   3.626   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.202   4.813   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.643   6.289   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.708   7.513   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.583   8.780   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.059   8.339   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.283   9.274   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.096   6.799   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.750   4.302   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.130   5.795   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.683   5.485   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.253   6.916   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.300   8.125   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.776   7.904   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.871   9.555   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.089   5.361   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.297   6.682   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.757   6.656   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.009   5.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.965   7.977   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.208   3.981   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                                                       
CONECT    7    6    8   26                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   24                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   13   25   51                                             
CONECT   25   24   26                                                       
CONECT   26   25    7   27   51                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   33                                                       
CONECT   39   32   28   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   24   26                                                  
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Value	Source
3,4,13,16-Tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0,.0,.0,]nonadeca-8,17-dien-12-yl 2-methylpropanoic acid	Generator
3,4,13,16-Tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₈H₄₈O₁₃

Average Mass

712.7890 Da

Monoisotopic Mass

712.30949 Da

IUPAC Name

3,4,13,16-tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoate

Traditional Name

3,4,13,16-tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC1C(OC(C)=O)C2C3(CC11CC4=CC(=O)C(C5COC(=O)C5)C4(C)C(OC(C)=O)C(OC(C)=O)C31)C=CC(OC(C)=O)C2(C)C

InChI Identifier

InChI=1S/C38H48O13/c1-17(2)34(45)51-33-28(48-19(4)40)30-35(7,8)25(47-18(3)39)10-11-37(30)16-38(33)14-23-13-24(43)27(22-12-26(44)46-15-22)36(23,9)32(50-21(6)42)29(31(37)38)49-20(5)41/h10-11,13,17,22,25,27-33H,12,14-16H2,1-9H3

InChI Key

MTISXCFAIKDIRG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Gamma butyrolactone
Tetrahydrofuran
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.2	ALOGPS
logP	2.28	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	16.48	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	174.87 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	176 m³·mol⁻¹	ChemAxon
Polarizability	73.45 Å³	ChemAxon
Number of Rings	6	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,13,16-tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoate (NP0219947)

MOL for NP0219947 (3,4,13,16-tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoate)

3D MOL for NP0219947 (3,4,13,16-tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoate)

3D SDF for NP0219947 (3,4,13,16-tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoate)

3D-SDF for NP0219947 (3,4,13,16-tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoate)

PDB for NP0219947 (3,4,13,16-tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoate)

3D PDB for NP0219947 (3,4,13,16-tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoate)

SMILES for NP0219947 (3,4,13,16-tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoate)

INCHI for NP0219947 (3,4,13,16-tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoate)

Structure for NP0219947 (3,4,13,16-tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoate)

3D Structure for NP0219947 (3,4,13,16-tetrakis(acetyloxy)-5,15,15-trimethyl-7-oxo-6-(5-oxooxolan-3-yl)pentacyclo[9.7.1.0¹,¹⁴.0²,¹¹.0⁵,⁹]nonadeca-8,17-dien-12-yl 2-methylpropanoate)