NP-MRD: Showing NP-Card for 8-(furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]docosan-7-yl 2-hydroxy-3-methylbutanoate (NP0192271)

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Record Information

Version

2.0

Created at

2022-09-04 09:26:40 UTC

Updated at

2022-09-04 09:26:40 UTC

NP-MRD ID

NP0192271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-(furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]docosan-7-yl 2-hydroxy-3-methylbutanoate

Description

8-(Furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]Docosan-7-yl 2-hydroxy-3-methylbutanoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 8-(Furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]Docosan-7-yl 2-hydroxy-3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502542D          

 49 55  0  0  0  0            999 V2000
    1.0326    3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    3.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    1.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703    2.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    2.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    1.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    1.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786    0.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9311   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9401    1.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
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 23 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 16 33  1  0  0  0  0
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 37 39  1  0  0  0  0
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  9 44  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
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M  END

     RDKit          3D

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 45 90  1  0
 45 91  1  0
 44 88  1  0
 46 92  1  0
 46 93  1  0
 46 94  1  0
 42 86  1  6
 43 87  1  0
 38 85  1  1
 47 95  1  1
  1 50  1  0
  1 51  1  0
  3 52  1  6
  4 53  1  6
  6 54  1  6
  7 55  1  0
  7 56  1  0
 12 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  1
 20 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  6
 25 69  1  1
 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  1
 37 84  1  0
 35 83  1  0
 34 82  1  0
M  END


  Mrv1533004261502542D          

 49 55  0  0  0  0            999 V2000
    1.0326    3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    3.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    1.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703    2.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    2.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    1.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    1.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786    0.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202   -0.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -1.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398   -2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -2.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079   -1.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4696   -0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814    1.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    1.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032   -0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -1.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529   -2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -2.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -3.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945   -3.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -3.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054   -4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.2172    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  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
 12 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  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
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 45 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0192271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(O)C(=O)OC1C2OC22C(=C)C3C(OC4CC(=O)OC5(C)COC(=O)CC5C34C)C(OC(=O)C(O)C(C)C)C2(C)C1C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H46O13/c1-15(2)25(39)31(41)46-28-24(18-9-10-43-13-18)35(8)29(47-32(42)26(40)16(3)4)27-23(17(5)36(35)30(28)49-36)34(7)19-11-21(37)44-14-33(19,6)48-22(38)12-20(34)45-27/h9-10,13,15-16,19-20,23-30,39-40H,5,11-12,14H2,1-4,6-8H3

> <INCHI_KEY>
BYCBCUVQJKMXIR-UHFFFAOYSA-N

> <FORMULA>
C36H46O13

> <MOLECULAR_WEIGHT>
686.751

> <EXACT_MASS>
686.293841541

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
70.05086175380016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]docosan-7-yl 2-hydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.4924756933333336

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.789498134531136

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.187438143096994

> <JCHEM_PKA_STRONGEST_BASIC>
-2.841936042330981

> <JCHEM_POLAR_SURFACE_AREA>
180.56

> <JCHEM_REFRACTIVITY>
165.2327

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]docosan-7-yl 2-hydroxy-3-methylbutanoate

> <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       1.928   6.756   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.517   6.138   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.723   7.051   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.346   4.608   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.586   3.695   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.065   3.990   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.305   4.903   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.235   2.460   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.005   1.547   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.472   2.013   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.005   2.165   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.370   0.762   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.900   0.591   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.813   1.831   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.518  -0.820   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.605  -2.060   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.502  -3.311   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.970  -2.845   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.168  -3.813   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.671  -3.479   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.624  -4.689   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.348  -2.096   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.689  -0.704   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.210  -0.944   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.743   0.418   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.299   1.892   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.799   2.244   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.355   3.719   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.745   1.122   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.189  -0.352   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.979  -1.305   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.714   0.212   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.074  -1.889   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.161  -3.129   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.779  -4.540   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.309  -4.711   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.866  -5.780   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.665  -5.610   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.483  -7.191   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.014  -7.362   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.570  -8.431   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.457  -0.478   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.419  -1.616   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.005   0.007   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.256  -0.891   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.266  -2.431   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.734  -2.897   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.631  -1.646   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.718  -0.405   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   44                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   12                                                       
CONECT   12   11   10   13   42                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   31                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   30                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   23   31                                                  
CONECT   31   30   15   18   32                                             
CONECT   32   31                                                            
CONECT   33   16   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   33   12   43   44                                             
CONECT   43   42                                                            
CONECT   44   42    9   45                                                  
CONECT   45   44   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   45                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
8-(Furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0,.0,.0,.0,]docosan-7-yl 2-hydroxy-3-methylbutanoic acid	Generator
8-(Furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]docosan-7-yl 2-hydroxy-3-methylbutanoic acid	Generator

Chemical Formula

C₃₆H₄₆O₁₃

Average Mass

686.7510 Da

Monoisotopic Mass

686.29384 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(O)C(=O)OC1C2OC22C(=C)C3C(OC4CC(=O)OC5(C)COC(=O)CC5C34C)C(OC(=O)C(O)C(C)C)C2(C)C1C1=COC=C1

InChI Identifier

InChI=1S/C36H46O13/c1-15(2)25(39)31(41)46-28-24(18-9-10-43-13-18)35(8)29(47-32(42)26(40)16(3)4)27-23(17(5)36(35)30(28)49-36)34(7)19-11-21(37)44-14-33(19,6)48-22(38)12-20(34)45-27/h9-10,13,15-16,19-20,23-30,39-40H,5,11-12,14H2,1-4,6-8H3

InChI Key

BYCBCUVQJKMXIR-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 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
Caprolactone
Delta valerolactone
Fatty acid ester
Oxepane
Delta_valerolactone
Fatty acyl
Oxane
Heteroaromatic compound
Furan
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.28	ALOGPS
logP	2.49	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	180.56 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	165.23 m³·mol⁻¹	ChemAxon
Polarizability	70.05 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

85311591

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-(furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]docosan-7-yl 2-hydroxy-3-methylbutanoate (NP0192271)

MOL for NP0192271 (8-(furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]docosan-7-yl 2-hydroxy-3-methylbutanoate)

3D MOL for NP0192271 (8-(furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]docosan-7-yl 2-hydroxy-3-methylbutanoate)

3D SDF for NP0192271 (8-(furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]docosan-7-yl 2-hydroxy-3-methylbutanoate)

3D-SDF for NP0192271 (8-(furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]docosan-7-yl 2-hydroxy-3-methylbutanoate)

PDB for NP0192271 (8-(furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]docosan-7-yl 2-hydroxy-3-methylbutanoate)

3D PDB for NP0192271 (8-(furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]docosan-7-yl 2-hydroxy-3-methylbutanoate)

SMILES for NP0192271 (8-(furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]docosan-7-yl 2-hydroxy-3-methylbutanoate)

INCHI for NP0192271 (8-(furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]docosan-7-yl 2-hydroxy-3-methylbutanoate)

Structure for NP0192271 (8-(furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]docosan-7-yl 2-hydroxy-3-methylbutanoate)

3D Structure for NP0192271 (8-(furan-3-yl)-10-[(2-hydroxy-3-methylbutanoyl)oxy]-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.0²,¹¹.0⁴,⁶.0⁴,⁹.0¹⁷,²²]docosan-7-yl 2-hydroxy-3-methylbutanoate)