NP-MRD: Showing NP-Card for methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate (NP0179006)

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Record Information

Version

2.0

Created at

2022-09-03 17:07:08 UTC

Updated at

2022-09-03 17:07:08 UTC

NP-MRD ID

NP0179006

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate

Description

Methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]Nonadecane-16-carboxylate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]Nonadecane-16-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171508012D          

 47 53  0  0  0  0            999 V2000
    1.5905    3.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533    2.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053    2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    1.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691    1.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    2.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295   -0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065   -1.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -0.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1972   -1.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865   -0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -1.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -2.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0711   -3.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9424    0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687    1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2043    2.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714    2.2110    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
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  7  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
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
  7 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 18 41  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  2  0  0  0  0
 13 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 43 47  1  0  0  0  0
M  END

     RDKit          3D

 87 93  0  0  0  0  0  0  0  0999 V2000
    3.3801   -2.0379   -2.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -1.4287   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137    0.0221   -0.8066 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1684   -1.5384    0.9236 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3015   -2.2495    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -1.8961    2.3401 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7670    2.7677   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0974    3.4455   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    4.3612   -5.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    4.2397   -5.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    2.8538   -5.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2642    1.5811    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 39  1  0
 39 40  2  0
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 16 60  1  0
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 47 87  1  0
  1 48  1  0
  1 49  1  0
 12 59  1  0
 10 58  1  0
  9 57  1  0
M  END


  Mrv1533004171508012D          

 47 53  0  0  0  0            999 V2000
    1.5905    3.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533    2.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053    2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    1.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691    1.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    2.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295   -0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065   -1.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -0.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -1.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865   -0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -1.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -2.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -2.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -4.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -4.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -3.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008   -3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    0.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687    1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2043    2.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714    2.2110    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
  7  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
  7 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 18 41  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  2  0  0  0  0
 13 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 43 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1OC2(O)C3CC4(C)C(OC(=O)CC4(OC4C(O)C(OC(=O)C=CC5=CC=CC=C5)C(C)(C)C1C24C)C3=C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H40O11/c1-19-22-16-33(4)28(21-14-15-43-18-21)45-24(38)17-35(19,33)47-30-25(39)29(44-23(37)13-12-20-10-8-7-9-11-20)32(2,3)27-26(31(40)42-6)46-36(22,41)34(27,30)5/h7-15,18,22,25-30,39,41H,1,16-17H2,2-6H3

> <INCHI_KEY>
NSHIVXVIKZHGAN-UHFFFAOYSA-N

> <FORMULA>
C36H40O11

> <MOLECULAR_WEIGHT>
648.705

> <EXACT_MASS>
648.257062108

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.52693073065902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
4.281421396666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.161133923629716

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.314562851711491

> <JCHEM_PKA_STRONGEST_BASIC>
-2.858666793418116

> <JCHEM_POLAR_SURFACE_AREA>
150.96000000000004

> <JCHEM_REFRACTIVITY>
163.85969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       2.969   6.228   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.593   5.537   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.503   4.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.127   3.309   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.790   3.153   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.236   3.686   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.263   2.506   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.849   3.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.893   2.628   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.439   2.883   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.144   1.433   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.976   2.729   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.679   1.397   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.342   0.012   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.508  -1.291   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.212  -2.661   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.934  -1.209   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.076   0.135   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.553  -0.681   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.941  -0.329   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.732  -1.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.101  -2.885   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.215  -1.026   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.147  -2.136   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.575  -3.616   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.507  -4.726   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.070  -3.985   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.497  -5.465   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.430  -6.575   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.857  -8.054   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.790  -9.164   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.295  -8.795   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.133  -7.315   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.935  -6.205   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.796   0.465   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.408  -0.203   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.898   1.716   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.875   1.568   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.402   1.189   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.931   1.006   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.359   1.209   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.251   0.140   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.515   2.691   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.053   2.775   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.448   4.263   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.155   5.099   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.960   4.127   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   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   39                                             
CONECT    8    7                                                            
CONECT    9    7   10   41                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   18                                             
CONECT   12   11                                                            
CONECT   13   11   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   11   19   41                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   23   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35    5   39                                                  
CONECT   39   38    7   20   40                                             
CONECT   40   39                                                            
CONECT   41   18    9   42                                                  
CONECT   42   41                                                            
CONECT   43   13   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   43                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Value	Source
Methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1,.0,.0,]nonadecane-16-carboxylic acid	Generator
Methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylic acid	Generator

Chemical Formula

C₃₆H₄₀O₁₁

Average Mass

648.7050 Da

Monoisotopic Mass

648.25706 Da

IUPAC Name

methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate

Traditional Name

methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1OC2(O)C3CC4(C)C(OC(=O)CC4(OC4C(O)C(OC(=O)C=CC5=CC=CC=C5)C(C)(C)C1C24C)C3=C)C1=COC=C1

InChI Identifier

InChI=1S/C36H40O11/c1-19-22-16-33(4)28(21-14-15-43-18-21)45-24(38)17-35(19,33)47-30-25(39)29(44-23(37)13-12-20-10-8-7-9-11-20)32(2,3)27-26(31(40)42-6)46-36(22,41)34(27,30)5/h7-15,18,22,25-30,39,41H,1,16-17H2,2-6H3

InChI Key

NSHIVXVIKZHGAN-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 cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Tricarboxylic acid or derivatives
Styrene
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Oxepane
Monocyclic benzene moiety
Oxane
Fatty acyl
Benzenoid
Cyclic alcohol
Furan
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Enoate ester
Methyl ester
Lactone
Hemiacetal
Secondary alcohol
Carboxylic acid ester
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
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	3.78	ALOGPS
logP	4.28	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.31	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	150.96 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	163.86 m³·mol⁻¹	ChemAxon
Polarizability	67.53 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

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 methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate (NP0179006)

MOL for NP0179006 (methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

3D MOL for NP0179006 (methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

3D SDF for NP0179006 (methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

3D-SDF for NP0179006 (methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

PDB for NP0179006 (methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

3D PDB for NP0179006 (methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

SMILES for NP0179006 (methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

INCHI for NP0179006 (methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

Structure for NP0179006 (methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)

3D Structure for NP0179006 (methyl 5-(furan-3-yl)-1,12-dihydroxy-4,14,14,18-tetramethyl-19-methylidene-7-oxo-13-[(3-phenylprop-2-enoyl)oxy]-6,10,17-trioxapentacyclo[9.6.1.1²,⁹.0⁴,⁹.0¹⁵,¹⁸]nonadecane-16-carboxylate)