NP-MRD: Showing NP-Card for methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate (NP0145694)

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Record Information

Version

2.0

Created at

2022-09-02 00:56:41 UTC

Updated at

2022-09-02 00:56:42 UTC

NP-MRD ID

NP0145694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate

Description

Methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]Heptadecan-3-yl}propanoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate is found in Gardenia tubifera. Methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]Heptadecan-3-yl}propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231517352D          

 36 41  0  0  0  0            999 V2000
    1.4396    4.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    4.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    3.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058    3.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    1.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    1.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189    1.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882    1.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523   -0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2463   -0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0218    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -0.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -0.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8460    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749    1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564    2.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    2.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5790    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0305    0.8604    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
  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  9 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  7 27  1  0  0  0  0
 21 27  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 31 36  2  0  0  0  0
M  END

     RDKit          3D

 78 83  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004231517352D          

 36 41  0  0  0  0            999 V2000
    1.4396    4.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    4.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9545    1.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5628    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749    1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564    2.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    2.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5790    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0305    0.8604    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
  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  9 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  7 27  1  0  0  0  0
 21 27  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 31 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0145694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC12CC11CCC3(C)C(CCC3(C)C1CC1OC(=O)C(=C)C21)C(C)CC1=CC(C)=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O5/c1-18-13-21(35-16-18)14-19(2)22-7-9-29(5)24-15-23-26(20(3)27(33)36-23)31(10-8-25(32)34-6)17-30(24,31)12-11-28(22,29)4/h13,16,19,22-24,26H,3,7-12,14-15,17H2,1-2,4-6H3

> <INCHI_KEY>
XSIGSTVCMUBHQD-UHFFFAOYSA-N

> <FORMULA>
C31H42O5

> <MOLECULAR_WEIGHT>
494.672

> <EXACT_MASS>
494.303224452

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.69258893372496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
5.981878569999999

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7170748561453877

> <JCHEM_POLAR_SURFACE_AREA>
65.74000000000001

> <JCHEM_REFRACTIVITY>
136.95479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       2.687   9.073   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.838   8.049   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.526   6.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.064   6.056   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.676   5.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.365   4.008   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.515   2.985   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.539   4.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.023   2.673   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.047   3.823   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.555   3.512   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.039   2.050   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.178   3.087   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.450   1.431   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.298  -0.101   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.793  -0.430   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.016   0.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.118  -0.352   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.507   1.211   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.484   0.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.975   0.372   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.735  -0.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.484   0.358   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.022  -0.126   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.951   1.825   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.039   3.066   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.491   1.834   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.779   2.209   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.770   3.749   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.117   1.447   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.446   2.224   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.599   3.757   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      17.103   4.086   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.881   2.756   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.413   2.604   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.857   1.606   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                                                       
CONECT    7    6    8    9   27                                             
CONECT    8    7    9                                                       
CONECT    9    8    7   10   19                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   17                                             
CONECT   13   12                                                            
CONECT   14   12   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    9   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    7   21                                                  
CONECT   28   14   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   31                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0,.0,.0,]heptadecan-3-yl}propanoic acid	Generator
Methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoic acid	Generator

Chemical Formula

C₃₁H₄₂O₅

Average Mass

494.6720 Da

Monoisotopic Mass

494.30322 Da

IUPAC Name

methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate

Traditional Name

methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC12CC11CCC3(C)C(CCC3(C)C1CC1OC(=O)C(=C)C21)C(C)CC1=CC(C)=CO1

InChI Identifier

InChI=1S/C31H42O5/c1-18-13-21(35-16-18)14-19(2)22-7-9-29(5)24-15-23-26(20(3)27(33)36-23)31(10-8-25(32)34-6)17-30(24,31)12-11-28(22,29)4/h13,16,19,22-24,26H,3,7-12,14-15,17H2,1-2,4-6H3

InChI Key

XSIGSTVCMUBHQD-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
Gardenia tubifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Pinguisane sesquiterpenoid
Naphthofuran
Carbocyclic fatty acid
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Gamma butyrolactone
Alpha,beta-unsaturated carboxylic ester
Furan
Enoate ester
Heteroaromatic compound
Tetrahydrofuran
Methyl ester
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	5.65	ALOGPS
logP	5.98	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.74 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	136.95 m³·mol⁻¹	ChemAxon
Polarizability	57.69 Å³	ChemAxon
Number of Rings	6	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

75058508

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate (NP0145694)

MOL for NP0145694 (methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate)

3D MOL for NP0145694 (methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate)

3D SDF for NP0145694 (methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate)

3D-SDF for NP0145694 (methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate)

PDB for NP0145694 (methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate)

3D PDB for NP0145694 (methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate)

SMILES for NP0145694 (methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate)

INCHI for NP0145694 (methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate)

Structure for NP0145694 (methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate)

3D Structure for NP0145694 (methyl 3-{11,15-dimethyl-14-[1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl}propanoate)