NP-MRD: Showing NP-Card for [9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate (NP0248737)

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Record Information

Version

2.0

Created at

2022-09-07 11:06:04 UTC

Updated at

2022-09-07 11:06:04 UTC

NP-MRD ID

NP0248737

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate

Description

[9,15-Bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]Pentadecan-1-yl]methyl butanoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. [9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate is found in Euphorbia pithyusa. [9,15-Bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]Pentadecan-1-yl]methyl butanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004271515252D          

 47 50  0  0  0  0            999 V2000
    4.2102   -3.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613   -2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323   -3.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270   -2.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651   -2.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8018   -3.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658   -2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790   -3.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6275   -2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1823   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9885   -1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2399   -2.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   -3.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0509   -4.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7646   -3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9264   -4.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8305   -4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3818   -5.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5812   -4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7008   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2715   -5.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8985   -4.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3956   -5.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6168   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922   -5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437   -6.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2481   -4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7947   -2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6598   -1.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0628   -1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5308   -1.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7663   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3010    0.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3620    0.2325    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  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 20 21  2  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 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
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 12 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

 99102  0  0  0  0  0  0  0  0999 V2000
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  3 53  1  0
  3 54  1  0
  7 55  1  0
  7 56  1  0
 40 90  1  1
 39 88  1  0
 39 89  1  0
 38 87  1  6
 37 86  1  6
 36 85  1  1
 31 79  1  0
 31 80  1  0
 31 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 27 78  1  0
 25 76  1  0
 25 77  1  0
 23 72  1  1
 24 73  1  0
 24 74  1  0
 24 75  1  0
 17 66  1  1
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 16 65  1  1
  9 57  1  6
 13 58  1  0
 14 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 46 94  1  0
 46 95  1  0
 46 96  1  0
 47 97  1  0
 47 98  1  0
 47 99  1  0
 43 91  1  0
 43 92  1  0
 43 93  1  0
M  END


  Mrv1533004271515252D          

 47 50  0  0  0  0            999 V2000
    4.2102   -3.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613   -2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323   -3.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270   -2.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651   -2.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8018   -3.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658   -2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790   -3.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6275   -2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1823   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9885   -1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2399   -2.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   -3.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0509   -4.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7646   -3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9264   -4.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8305   -4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3818   -5.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5812   -4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7008   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2715   -5.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8985   -4.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3956   -5.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6168   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922   -5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437   -6.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644   -4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725   -5.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1793   -6.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709   -6.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -6.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2481   -4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2394   -3.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4055   -3.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002   -2.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9532   -1.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759   -2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818   -2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655   -1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7947   -2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6598   -1.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0628   -1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5308   -1.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7663   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3010    0.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3620    0.2325    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  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 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
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 12 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248737

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)OCC12C(CC3C(C1C(C)(OC(C)=O)C(=O)C1(O)CC(C)C(OC(=O)CC)C1C2OC(=O)C(C)C)C3(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O12/c1-11-13-24(39)43-16-34-22(44-19(6)36)14-21-25(32(21,8)9)28(34)33(10,47-20(7)37)31(41)35(42)15-18(5)27(45-23(38)12-2)26(35)29(34)46-30(40)17(3)4/h17-18,21-22,25-29,42H,11-16H2,1-10H3

> <INCHI_KEY>
JWOFUUKFAADSRU-UHFFFAOYSA-N

> <FORMULA>
C35H52O12

> <MOLECULAR_WEIGHT>
664.789

> <EXACT_MASS>
664.345877114

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.08840674745497

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.9434789129999976

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584748110797285

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8552311763372673

> <JCHEM_POLAR_SURFACE_AREA>
168.8

> <JCHEM_REFRACTIVITY>
164.36650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-15         0                                  
HETATM    1  C   UNK     0       7.859  -6.173   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.261  -5.376   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.887  -5.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.744  -5.346   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.695  -3.821   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.563  -5.654   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.550  -5.376   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.441  -5.762   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.971  -4.295   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.007  -3.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.512  -3.482   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.981  -4.949   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.946  -6.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.628  -7.469   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.961  -6.588   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.263  -8.149   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      23.950  -8.315   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      24.979  -9.561   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      25.351  -7.528   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.975  -8.864   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.040 -10.096   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.477  -9.222   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.405 -10.595   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.951 -10.670   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.412 -10.617   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.135 -12.206   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.987  -9.136   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.509 -10.050   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.401 -11.336   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.572 -12.916   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.793 -11.619   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.797 -12.873   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.263  -8.275   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.247  -6.735   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.690  -6.033   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.747  -4.444   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.846  -2.805   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.208  -3.806   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.913  -4.926   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.816  -2.206   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.017  -3.809   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.632  -3.732   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.517  -2.266   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.791  -2.475   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      18.231  -0.777   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.362   0.613   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      19.342   0.434   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13   34                                             
CONECT    9    8   10   44                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   41                                                  
CONECT   12   11   13   41                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   33                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   27   22   34                                                  
CONECT   34   33    8   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   12   11   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    9   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
[9,15-Bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0,.0,]pentadecan-1-yl]methyl butanoic acid	Generator
[9,15-Bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoic acid	Generator

Chemical Formula

C₃₅H₅₂O₁₂

Average Mass

664.7890 Da

Monoisotopic Mass

664.34588 Da

IUPAC Name

[9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate

Traditional Name

[9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate

CAS Registry Number

Not Available

SMILES

CCCC(=O)OCC12C(CC3C(C1C(C)(OC(C)=O)C(=O)C1(O)CC(C)C(OC(=O)CC)C1C2OC(=O)C(C)C)C3(C)C)OC(C)=O

InChI Identifier

InChI=1S/C35H52O12/c1-11-13-24(39)43-16-34-22(44-19(6)36)14-21-25(32(21,8)9)28(34)33(10,47-20(7)37)31(41)35(42)15-18(5)27(45-23(38)12-2)26(35)29(34)46-30(40)17(3)4/h17-18,21-22,25-29,42H,11-16H2,1-10H3

InChI Key

JWOFUUKFAADSRU-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
Euphorbia pithyusa	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Carane monoterpenoid
Monoterpenoid
Fatty acid ester
Alpha-acyloxy ketone
Fatty acyl
Tertiary alcohol
Cyclic alcohol
Ketone
Carboxylic acid ester
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
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	3.7	ALOGPS
logP	3.94	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	168.8 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	164.37 m³·mol⁻¹	ChemAxon
Polarizability	70.09 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

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 [9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate (NP0248737)

MOL for NP0248737 ([9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate)

3D MOL for NP0248737 ([9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate)

3D SDF for NP0248737 ([9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate)

3D-SDF for NP0248737 ([9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate)

PDB for NP0248737 ([9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate)

3D PDB for NP0248737 ([9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate)

SMILES for NP0248737 ([9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate)

INCHI for NP0248737 ([9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate)

Structure for NP0248737 ([9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate)

3D Structure for NP0248737 ([9,15-bis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl butanoate)