NP-MRD: Showing NP-Card for 2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate (NP0325679)

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Record Information

Version

2.0

Created at

2022-09-12 06:36:48 UTC

Updated at

2022-09-12 06:36:48 UTC

NP-MRD ID

NP0325679

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate

Description

2,3,11,14,15-Pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]Hexadecan-16-yl propanoate belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate is found in Lyonia ovalifolia. 2,3,11,14,15-Pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]Hexadecan-16-yl propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261512072D          

 48 51  0  0  0  0            999 V2000
    0.8368    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    1.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    1.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    2.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870    3.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187   -0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    0.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1486    0.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304   -1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3456   -3.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -4.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522   -4.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4524   -3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0181    1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628   -2.8503    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  9 14  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
  6 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 40  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
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 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 22 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

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   -2.2855   -3.7247    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4443    0.9430    0.8959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9940    2.2363    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 85  1  0
 42 86  1  0
 42 87  1  0
 42 88  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  1 49  1  0
  1 50  1  0
M  END


  Mrv1533004261512072D          

 48 51  0  0  0  0            999 V2000
    0.8368    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    1.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    1.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    2.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870    3.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187   -0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    0.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486    0.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304   -1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456   -3.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -4.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522   -4.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -4.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -1.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853   -2.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -3.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544   -2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -2.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -3.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061   -2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    0.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729    1.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628   -2.8503    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
  6 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 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
 35 40  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 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
 22 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325679

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1C2CC(OC(C)=O)C3C4(C)OC(=O)CC4C(O)(C(OC(C)=O)C(OC(C)=O)C13C(OC(C)=O)C2(C)OC(C)=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O15/c1-11-23(39)46-26-20-12-21(42-15(4)34)25-31(10)22(13-24(40)48-31)33(41,14(2)3)28(44-17(6)36)27(43-16(5)35)32(25,26)29(45-18(7)37)30(20,9)47-19(8)38/h20-22,25-29,41H,2,11-13H2,1,3-10H3

> <INCHI_KEY>
GVZZJUJHLHCRFZ-UHFFFAOYSA-N

> <FORMULA>
C33H44O15

> <MOLECULAR_WEIGHT>
680.7

> <EXACT_MASS>
680.268020717

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
66.88495011650718

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
-0.21464054099999957

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.915749147423256

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7104513229170673

> <JCHEM_POLAR_SURFACE_AREA>
204.32999999999996

> <JCHEM_REFRACTIVITY>
156.8375

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       1.562   4.919   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.572   3.282   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.149   2.350   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.405   3.555   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.055   0.554   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.060  -0.643   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.166   0.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.403   1.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.901   0.915   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.636   2.584   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.166   4.533   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.857   5.542   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.016   5.936   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.083  -0.689   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.616  -0.905   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.128  -0.685   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.630   0.253   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.046  -0.354   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.611   0.251   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.905  -1.888   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.403  -2.228   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.858  -3.674   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.122  -5.245   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.394  -4.181   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.378  -5.890   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.669  -7.563   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.884  -8.615   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.859  -8.959   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.095  -3.322   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.466  -3.746   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.673  -5.366   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.883  -6.972   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.844  -5.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.827  -1.756   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.214  -2.206   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.288  -3.905   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.327  -4.697   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.754  -6.482   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.811  -3.966   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.218  -0.923   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.314  -1.424   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.012   0.342   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.942   1.758   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.496   2.205   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.900   3.352   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.422  -4.300   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.453  -3.155   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.704  -5.320   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   34                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   34                                                  
CONECT   15   14   16   17   21                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21   23   24   46                                             
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29    6   14   35                                             
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35    7   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   22   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
2,3,11,14,15-Pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0,.0,]hexadecan-16-yl propanoic acid	Generator
2,3,11,14,15-Pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoic acid	Generator

Chemical Formula

C₃₃H₄₄O₁₅

Average Mass

680.7000 Da

Monoisotopic Mass

680.26802 Da

IUPAC Name

2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate

Traditional Name

2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1C2CC(OC(C)=O)C3C4(C)OC(=O)CC4C(O)(C(OC(C)=O)C(OC(C)=O)C13C(OC(C)=O)C2(C)OC(C)=O)C(C)=C

InChI Identifier

InChI=1S/C33H44O15/c1-11-23(39)46-26-20-12-21(42-15(4)34)25-31(10)22(13-24(40)48-31)33(41,14(2)3)28(44-17(6)36)27(43-16(5)35)32(25,26)29(45-18(7)37)30(20,9)47-19(8)38/h20-22,25-29,41H,2,11-13H2,1,3-10H3

InChI Key

GVZZJUJHLHCRFZ-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

Species Name	Source	Reference
Lyonia ovalifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Gamma butyrolactone
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.29	ALOGPS
logP	-0.21	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	204.33 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	156.84 m³·mol⁻¹	ChemAxon
Polarizability	66.88 Å³	ChemAxon
Number of Rings	4	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

75166999

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate (NP0325679)

MOL for NP0325679 (2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate)

3D MOL for NP0325679 (2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate)

3D SDF for NP0325679 (2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate)

3D-SDF for NP0325679 (2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate)

PDB for NP0325679 (2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate)

3D PDB for NP0325679 (2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate)

SMILES for NP0325679 (2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate)

INCHI for NP0325679 (2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate)

Structure for NP0325679 (2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate)

3D Structure for NP0325679 (2,3,11,14,15-pentakis(acetyloxy)-4-hydroxy-9,14-dimethyl-7-oxo-4-(prop-1-en-2-yl)-8-oxatetracyclo[11.2.1.0¹,¹⁰.0⁵,⁹]hexadecan-16-yl propanoate)