NP-MRD: Showing NP-Card for (1r,2s,4r,6r,9r,10r,11r,12s,14r,15r,18r)-14-(acetyloxy)-6-(2-hydroxy-5h-pyrrol-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl (2e)-2-methylbut-2-enoate (NP0310099)

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Record Information

Version

2.0

Created at

2022-09-11 05:09:50 UTC

Updated at

2022-09-11 05:09:51 UTC

NP-MRD ID

NP0310099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,4r,6r,9r,10r,11r,12s,14r,15r,18r)-14-(acetyloxy)-6-(2-hydroxy-5h-pyrrol-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl (2e)-2-methylbut-2-enoate

Description

Salannolactam 21 belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1r,2s,4r,6r,9r,10r,11r,12s,14r,15r,18r)-14-(acetyloxy)-6-(2-hydroxy-5h-pyrrol-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl (2e)-2-methylbut-2-enoate is found in Azadirachta indica. Based on a literature review very few articles have been published on Salannolactam 21.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112207092D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309112207092D          

 44 49  0  0  1  0            999 V2000
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    1.6379   -3.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -2.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -1.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -1.1661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8948   -0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    0.0642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1680    0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    0.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969    0.4838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9247    0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    1.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.6365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7101    0.3894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4205    0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390    0.2631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8603    0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399   -0.6202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7968   -0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5072   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7977   -1.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9764   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305   -2.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295   -1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897   -0.4158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1524   -1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.9739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4902   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -2.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -3.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -3.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -0.7465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4472   -1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 42  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 19  1  6  0  0  0
 15 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(C)=C23)C2=CCN=C2O)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)C(\C)=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C34H45NO9/c1-9-16(2)31(39)44-24-14-23(42-18(4)36)32(5)15-41-27-28(32)33(24,6)22(13-25(37)40-8)34(7)26-17(3)20(12-21(26)43-29(27)34)19-10-11-35-30(19)38/h9-10,20-24,27-29H,11-15H2,1-8H3,(H,35,38)/b16-9+/t20-,21-,22-,23-,24+,27-,28+,29-,32-,33+,34-/m1/s1

> <INCHI_KEY>
ARQFJAOVFLFHON-SWNQXPPOSA-N

> <FORMULA>
C34H45NO9

> <MOLECULAR_WEIGHT>
611.732

> <EXACT_MASS>
611.309432033

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.77785960002875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-(acetyloxy)-6-(5-hydroxy-2H-pyrrol-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0^{2,9}.0^{4,8}.0^{15,18}]octadec-7-en-12-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
3.1202048073333346

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.382873873759422

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.000544928199776

> <JCHEM_PKA_STRONGEST_BASIC>
3.829046453093802

> <JCHEM_POLAR_SURFACE_AREA>
129.95

> <JCHEM_REFRACTIVITY>
160.55010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-(acetyloxy)-6-(2-hydroxy-5H-pyrrol-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0^{2,9}.0^{4,8}.0^{15,18}]octadec-7-en-12-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       0.406  -8.363   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.390  -6.823   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.716  -6.040   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.057  -6.797   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.701  -4.500   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.360  -3.743   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.027  -3.717   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.012  -2.177   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.670  -1.420   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.655   0.120   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.314   0.877   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.012   0.093   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.997  -1.447   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.354   0.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.981   0.903   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.726   1.796   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.286   2.413   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.816   2.589   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.456   1.188   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.926   0.727   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.252   1.510   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.406   0.491   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.939   0.345   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.274  -1.158   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.687  -1.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.013  -0.987   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.168  -2.006   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      14.556  -3.419   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      13.023  -3.273   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.004  -4.428   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.948  -1.941   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.803  -3.474   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.794  -0.922   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.261  -0.776   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.751  -2.236   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.127  -1.818   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.515  -3.308   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.419  -4.390   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.934  -3.981   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.807  -5.880   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.711  -6.961   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.337  -1.394   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.568  -2.916   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.322   0.146   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   42                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   17   44                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   44                                                  
CONECT   20   19   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29                                                            
CONECT   31   24   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   22   34                                                  
CONECT   34   33   20   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   36    8   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   19   15                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₅NO₉

Average Mass

611.7320 Da

Monoisotopic Mass

611.30943 Da

IUPAC Name

(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-(acetyloxy)-6-(5-hydroxy-2H-pyrrol-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0^{2,9}.0^{4,8}.0^{15,18}]octadec-7-en-12-yl (2E)-2-methylbut-2-enoate

Traditional Name

(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-(acetyloxy)-6-(2-hydroxy-5H-pyrrol-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0^{2,9}.0^{4,8}.0^{15,18}]octadec-7-en-12-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(C)=C23)C2=CCN=C2O)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)C(\C)=C\C

InChI Identifier

InChI=1S/C34H45NO9/c1-9-16(2)31(39)44-24-14-23(42-18(4)36)32(5)15-41-27-28(32)33(24,6)22(13-25(37)40-8)34(7)26-17(3)20(12-21(26)43-29(27)34)19-10-11-35-30(19)38/h9-10,20-24,27-29H,11-15H2,1-8H3,(H,35,38)/b16-9+/t20-,21-,22-,23-,24+,27-,28+,29-,32-,33+,34-/m1/s1

InChI Key

ARQFJAOVFLFHON-SWNQXPPOSA-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
Azadirachta indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Pyrroline
Tetrahydrofuran
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxamide group
Carboxylic acid ester
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Dialkyl ether
Oxacycle
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.12	ChemAxon
pKa (Strongest Acidic)	6	ChemAxon
pKa (Strongest Basic)	3.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	129.95 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	160.55 m³·mol⁻¹	ChemAxon
Polarizability	64.78 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

102149247

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,4r,6r,9r,10r,11r,12s,14r,15r,18r)-14-(acetyloxy)-6-(2-hydroxy-5h-pyrrol-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl (2e)-2-methylbut-2-enoate (NP0310099)

MOL for NP0310099 ((1r,2s,4r,6r,9r,10r,11r,12s,14r,15r,18r)-14-(acetyloxy)-6-(2-hydroxy-5h-pyrrol-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl (2e)-2-methylbut-2-enoate)

3D MOL for NP0310099 ((1r,2s,4r,6r,9r,10r,11r,12s,14r,15r,18r)-14-(acetyloxy)-6-(2-hydroxy-5h-pyrrol-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl (2e)-2-methylbut-2-enoate)

3D SDF for NP0310099 ((1r,2s,4r,6r,9r,10r,11r,12s,14r,15r,18r)-14-(acetyloxy)-6-(2-hydroxy-5h-pyrrol-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl (2e)-2-methylbut-2-enoate)

3D-SDF for NP0310099 ((1r,2s,4r,6r,9r,10r,11r,12s,14r,15r,18r)-14-(acetyloxy)-6-(2-hydroxy-5h-pyrrol-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl (2e)-2-methylbut-2-enoate)

PDB for NP0310099 ((1r,2s,4r,6r,9r,10r,11r,12s,14r,15r,18r)-14-(acetyloxy)-6-(2-hydroxy-5h-pyrrol-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl (2e)-2-methylbut-2-enoate)

3D PDB for NP0310099 ((1r,2s,4r,6r,9r,10r,11r,12s,14r,15r,18r)-14-(acetyloxy)-6-(2-hydroxy-5h-pyrrol-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl (2e)-2-methylbut-2-enoate)

SMILES for NP0310099 ((1r,2s,4r,6r,9r,10r,11r,12s,14r,15r,18r)-14-(acetyloxy)-6-(2-hydroxy-5h-pyrrol-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl (2e)-2-methylbut-2-enoate)

INCHI for NP0310099 ((1r,2s,4r,6r,9r,10r,11r,12s,14r,15r,18r)-14-(acetyloxy)-6-(2-hydroxy-5h-pyrrol-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl (2e)-2-methylbut-2-enoate)

Structure for NP0310099 ((1r,2s,4r,6r,9r,10r,11r,12s,14r,15r,18r)-14-(acetyloxy)-6-(2-hydroxy-5h-pyrrol-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl (2e)-2-methylbut-2-enoate)

3D Structure for NP0310099 ((1r,2s,4r,6r,9r,10r,11r,12s,14r,15r,18r)-14-(acetyloxy)-6-(2-hydroxy-5h-pyrrol-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl (2e)-2-methylbut-2-enoate)