NP-MRD: Showing NP-Card for 9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoate (NP0156512)

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Record Information

Version

2.0

Created at

2022-09-02 13:44:03 UTC

Updated at

2022-09-02 13:44:03 UTC

NP-MRD ID

NP0156512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoate

Description

9-(Furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]Octadecan-17-yl propanoate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. 9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoate is found in Swietenia mahagoni. 9-(Furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]Octadecan-17-yl propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523042D          

 40 45  0  0  0  0            999 V2000
   -1.4921    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    1.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5637    0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697    0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -1.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -2.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 38  1  0  0  0  0
 27 39  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004231523042D          

 40 45  0  0  0  0            999 V2000
   -1.4921    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    1.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2806   -1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805   -2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6567   -2.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9351   -3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318   -2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383   -2.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -2.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -3.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -0.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 22 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 27 39  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0156512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1C2C3OC33C(CCC4(C)C3CC(=O)OC4C3=COC=C3)C(C)(C(C(O)C(=O)OC)C1(C)C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O10/c1-7-17(31)38-24-19-22(34)29(5,21(27(24,2)3)20(33)26(35)36-6)15-8-10-28(4)16(30(15)25(19)40-30)12-18(32)39-23(28)14-9-11-37-13-14/h9,11,13,15-16,19-21,23-25,33H,7-8,10,12H2,1-6H3

> <INCHI_KEY>
CQIWSWBMGHYSHK-UHFFFAOYSA-N

> <FORMULA>
C30H38O10

> <MOLECULAR_WEIGHT>
558.624

> <EXACT_MASS>
558.246497424

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.65202223573406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.918430782666666

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.55844604632697

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.41529182427233

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8696900360727016

> <JCHEM_POLAR_SURFACE_AREA>
141.87

> <JCHEM_REFRACTIVITY>
136.49899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-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      -2.785   2.987   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.245   2.972   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.488   1.632   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.270   0.305   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.052   1.618   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.810   0.277   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.418   0.306   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.043   0.380   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.557   0.569   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.989  -0.921   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.161  -2.358   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.992  -3.703   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.541  -3.732   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.317  -2.397   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.073  -3.739   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.571  -1.050   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.364   0.270   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.904   0.243   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.697   1.563   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.650  -1.104   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.857  -2.424   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.604  -3.771   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.132  -3.959   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.426  -5.471   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.079  -6.217   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.953  -5.167   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.488  -2.446   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.518  -3.985   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.839  -2.423   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.095  -3.771   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.445  -3.801   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.891  -5.090   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.430  -5.059   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.147  -6.438   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.943  -7.756   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.962  -1.076   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.383  -1.824   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.396  -0.350   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.469  -1.100   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.009  -1.061   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   36                                                  
CONECT    7    6    8   39                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   10                                                       
CONECT   10    9    8   11   16                                             
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   21                                             
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   14   22                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   11   28   29   39                                             
CONECT   28   27                                                            
CONECT   29   27   30   36                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   29    6   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   27    7   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Value	Source
9-(Furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0,.0,.0,]octadecan-17-yl propanoic acid	Generator
9-(Furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoic acid	Generator

Chemical Formula

C₃₀H₃₈O₁₀

Average Mass

558.6240 Da

Monoisotopic Mass

558.24650 Da

IUPAC Name

9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoate

Traditional Name

9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1C2C3OC33C(CCC4(C)C3CC(=O)OC4C3=COC=C3)C(C)(C(C(O)C(=O)OC)C1(C)C)C2=O

InChI Identifier

InChI=1S/C30H38O10/c1-7-17(31)38-24-19-22(34)29(5,21(27(24,2)3)20(33)26(35)36-6)15-8-10-28(4)16(30(15)25(19)40-30)12-18(32)39-23(28)14-9-11-37-13-14/h9,11,13,15-16,19-21,23-25,33H,7-8,10,12H2,1-6H3

InChI Key

CQIWSWBMGHYSHK-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
Swietenia mahagoni	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Mexicanolide
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Oxepane
Pyran
Oxane
Methyl ester
Furan
Heteroaromatic compound
Carboxylic acid ester
Ketone
Secondary alcohol
Lactone
Carboxylic acid derivative
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	3.33	ALOGPS
logP	2.92	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	141.87 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	136.5 m³·mol⁻¹	ChemAxon
Polarizability	57.65 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

14262265

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoate (NP0156512)

MOL for NP0156512 (9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoate)

3D MOL for NP0156512 (9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoate)

3D SDF for NP0156512 (9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoate)

3D-SDF for NP0156512 (9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoate)

PDB for NP0156512 (9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoate)

3D PDB for NP0156512 (9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoate)

SMILES for NP0156512 (9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoate)

INCHI for NP0156512 (9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoate)

Structure for NP0156512 (9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoate)

3D Structure for NP0156512 (9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0²,⁴.0⁴,¹³.0⁵,¹⁰]octadecan-17-yl propanoate)