NP-MRD: Showing NP-Card for (1r,2s,5r,8s,9r,14r,15r,17r,18r,21s,24r,26s,27s)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone (NP0176933)

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Record Information

Version

2.0

Created at

2022-09-03 14:40:53 UTC

Updated at

2022-09-03 14:40:53 UTC

NP-MRD ID

NP0176933

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,5r,8s,9r,14r,15r,17r,18r,21s,24r,26s,27s)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone

Description

(1R,2S,5R,8S,9R,14R,15R,17R,18R,21S,24R,26S,27S)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]Nonacos-11-ene-4,10,22,29-tetrone belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed). (1r,2s,5r,8s,9r,14r,15r,17r,18r,21s,24r,26s,27s)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone is found in Physalis lagascae. Based on a literature review very few articles have been published on (1R,2S,5R,8S,9R,14R,15R,17R,18R,21S,24R,26S,27S)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]Nonacos-11-ene-4,10,22,29-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032216402D          

 41 48  0  0  1  0            999 V2000
    6.1873    3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    2.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7227    1.5551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5416    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -0.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    0.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0770    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    0.6959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3955   -1.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032216402D          

 41 48  0  0  1  0            999 V2000
    6.1873    3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9877   -0.5471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3955   -1.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150   -1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -2.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -1.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264   -0.4254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0029   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -0.0795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0118    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    1.0652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1736    1.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    1.7791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9537    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    2.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    1.5047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5174    1.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    0.0893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2012    0.6680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1501    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    1.3551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4077    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    2.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5494    2.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679    2.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    0.6492    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 31 30  1  6  0  0  0
 20 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  6  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 35  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
  4 37  1  0  0  0  0
 37 38  1  1  0  0  0
 26 39  1  6  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0176933

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO[C@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@]3(O)C(=O)O[C@@]4(C)[C@H]5C[C@@]6(C)[C@@H]7C(=O)[C@@](O[C@]347)(OC[C@H]6C(=O)O5)[C@@H]1C[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O11/c1-5-37-28-9-6-7-17(31)25(28,3)14-8-10-27(36)23(35)40-26(4)19-12-24(2)16(22(34)39-19)13-38-29(15(14)11-18(28)32)21(33)20(24)30(26,27)41-29/h6-7,14-16,18-20,32,36H,5,8-13H2,1-4H3/t14-,15+,16-,18+,19+,20-,24+,25-,26-,27-,28-,29+,30-/m0/s1

> <INCHI_KEY>
GCRPDPKXRPYCEV-IQCYIBONSA-N

> <FORMULA>
C30H36O11

> <MOLECULAR_WEIGHT>
572.607

> <EXACT_MASS>
572.225761979

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.16667048389749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R,8S,9R,14R,15R,17R,18R,21S,24R,26S,27S)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1^{18,27}.0^{1,5}.0^{2,24}.0^{8,17}.0^{9,14}.0^{21,26}]nonacos-11-ene-4,10,22,29-tetrone

> <JCHEM_LOGP>
1.756231060333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.528177316491437

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.676481151155816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2665814887028555

> <JCHEM_POLAR_SURFACE_AREA>
154.89

> <JCHEM_REFRACTIVITY>
137.241

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,8S,9R,14R,15R,17R,18R,21S,24R,26S,27S)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1^{18,27}.0^{1,5}.0^{2,24}.0^{8,17}.0^{9,14}.0^{21,26}]nonacos-11-ene-4,10,22,29-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      11.550   5.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.947   4.507   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.418   4.320   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.816   2.903   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.344   3.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.270   1.859   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.668   0.442   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.139   0.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.536  -1.162   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.213   1.486   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.610   0.069   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.684   1.299   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.474  -0.224   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.251  -1.148   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.710  -1.021   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.472  -2.360   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.015  -2.444   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.765  -3.789   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.484  -2.293   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.169  -0.794   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.005  -1.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.489  -0.148   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.022   0.792   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.001   1.988   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.191   2.966   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.525   3.321   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.780   4.438   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.410   4.265   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.179   2.809   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.832   2.150   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.690   0.167   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.242   1.247   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.014   1.349   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.072   0.231   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.758   2.530   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.361   3.947   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.890   4.133   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.492   5.551   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.104   2.870   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.180   3.972   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.605   1.212   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10   37                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13   35                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   31                                             
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   31                                             
CONECT   21   20                                                            
CONECT   22   20   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   32                                             
CONECT   25   24                                                            
CONECT   26   24   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33   35                                             
CONECT   30   29   31                                                       
CONECT   31   30   20   15   32                                             
CONECT   32   31   24   33                                                  
CONECT   33   32   29   34                                                  
CONECT   34   33                                                            
CONECT   35   29   12   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36    4   38                                                  
CONECT   38   37                                                            
CONECT   39   26   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   22                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₁₁

Average Mass

572.6070 Da

Monoisotopic Mass

572.22576 Da

IUPAC Name

(1R,2S,5R,8S,9R,14R,15R,17R,18R,21S,24R,26S,27S)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1^{18,27}.0^{1,5}.0^{2,24}.0^{8,17}.0^{9,14}.0^{21,26}]nonacos-11-ene-4,10,22,29-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

CCO[C@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@]3(O)C(=O)O[C@@]4(C)[C@H]5C[C@@]6(C)[C@@H]7C(=O)[C@@](O[C@]347)(OC[C@H]6C(=O)O5)[C@@H]1C[C@H]2O

InChI Identifier

InChI=1S/C30H36O11/c1-5-37-28-9-6-7-17(31)25(28,3)14-8-10-27(36)23(35)40-26(4)19-12-24(2)16(22(34)39-19)13-38-29(15(14)11-18(28)32)21(33)20(24)30(26,27)41-29/h6-7,14-16,18-20,32,36H,5,8-13H2,1-4H3/t14-,15+,16-,18+,19+,20-,24+,25-,26-,27-,28-,29+,30-/m0/s1

InChI Key

GCRPDPKXRPYCEV-IQCYIBONSA-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
Physalis lagascae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Physalins and derivatives

Direct Parent

Physalins and derivatives

Alternative Parents

Substituents

Physalin skeleton
Delta valerolactone
Ketal
Cyclohexenone
Delta_valerolactone
Oxepane
Dicarboxylic acid or derivatives
3-furanone
Gamma butyrolactone
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Dialkyl ether
Ether
Oxacycle
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
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	1.76	ChemAxon
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.24 m³·mol⁻¹	ChemAxon
Polarizability	56.17 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162949952

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,5r,8s,9r,14r,15r,17r,18r,21s,24r,26s,27s)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone (NP0176933)

MOL for NP0176933 ((1r,2s,5r,8s,9r,14r,15r,17r,18r,21s,24r,26s,27s)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone)

3D MOL for NP0176933 ((1r,2s,5r,8s,9r,14r,15r,17r,18r,21s,24r,26s,27s)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone)

3D SDF for NP0176933 ((1r,2s,5r,8s,9r,14r,15r,17r,18r,21s,24r,26s,27s)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone)

3D-SDF for NP0176933 ((1r,2s,5r,8s,9r,14r,15r,17r,18r,21s,24r,26s,27s)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone)

PDB for NP0176933 ((1r,2s,5r,8s,9r,14r,15r,17r,18r,21s,24r,26s,27s)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone)

3D PDB for NP0176933 ((1r,2s,5r,8s,9r,14r,15r,17r,18r,21s,24r,26s,27s)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone)

SMILES for NP0176933 ((1r,2s,5r,8s,9r,14r,15r,17r,18r,21s,24r,26s,27s)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone)

INCHI for NP0176933 ((1r,2s,5r,8s,9r,14r,15r,17r,18r,21s,24r,26s,27s)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone)

Structure for NP0176933 ((1r,2s,5r,8s,9r,14r,15r,17r,18r,21s,24r,26s,27s)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone)

3D Structure for NP0176933 ((1r,2s,5r,8s,9r,14r,15r,17r,18r,21s,24r,26s,27s)-14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone)