NP-MRD: Showing NP-Card for (1r,3r,7s,11s,12r,14s,15r,19s)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0³,¹⁵.0⁴,¹².0⁷,¹².0¹⁵,¹⁹]nonadec-4-en-14-yl (2r)-2-methylbutanoate (NP0301514)

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Record Information

Version

2.0

Created at

2022-09-10 14:31:48 UTC

Updated at

2022-09-10 14:31:49 UTC

NP-MRD ID

NP0301514

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r,7s,11s,12r,14s,15r,19s)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0³,¹⁵.0⁴,¹².0⁷,¹².0¹⁵,¹⁹]nonadec-4-en-14-yl (2r)-2-methylbutanoate

Description

(1R,3R,7S,11S,12R,14S,15R,19S)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0³,¹⁵.0⁴,¹².0⁷,¹².0¹⁵,¹⁹]Nonadec-4-en-14-yl (2R)-2-methylbutanoate belongs to the class of organic compounds known as chamigranes. These are sesquiterpenoids characterized by a 1,1,5,9-tetramethylspiro[5,5]undecane skeleton, formally obtained by linking the C1-C6 and C6-C11 of farnesane together. They are predominantly isolated from algae. (1r,3r,7s,11s,12r,14s,15r,19s)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0³,¹⁵.0⁴,¹².0⁷,¹².0¹⁵,¹⁹]nonadec-4-en-14-yl (2r)-2-methylbutanoate is found in Aconitum sczukinii. Based on a literature review very few articles have been published on (1R,3R,7S,11S,12R,14S,15R,19S)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0³,¹⁵.0⁴,¹².0⁷,¹².0¹⁵,¹⁹]Nonadec-4-en-14-yl (2R)-2-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102216312D          

 29 34  0  0  1  0            999 V2000
   -1.0381    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268    0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.5564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7090    1.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5874    2.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    2.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    1.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    3.2015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3442    3.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    0.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879   -0.1969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9154    0.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    0.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890   -0.5798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2399   -0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   -1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -2.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -0.8464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4927   -1.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7286   -1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0233    0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.2315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
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 16 17  1  0  0  0  0
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  4 25  1  0  0  0  0
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  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 15  1  6  0  0  0
  4 29  1  0  0  0  0
M  END

     RDKit          3D

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   -1.6812   -3.3466    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -2.0818    1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -1.7724   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -1.0632   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291   -0.1047   -0.3283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4084    0.5558    0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968    0.8966   -1.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2366    2.2674   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    3.1853   -0.0944 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7148   -2.1151   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617   -1.5087    3.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -2.3080    3.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  3
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 29 15  1  0
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M  END


  Mrv1652309102216312D          

 29 34  0  0  1  0            999 V2000
   -1.0381    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268    0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.5564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7090    1.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5874    2.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3915   -1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -0.8464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4927   -1.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0301514

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@H]1C[C@]23C4=NC[C@@]2(C)CCC[C@]3(O)[C@H]2C[C@H]3C[C@@H]4[C@@]12CC3=C

> <INCHI_IDENTIFIER>
InChI=1S/C25H35NO3/c1-5-14(2)21(27)29-19-12-24-20-17-9-16-10-18(23(17,19)11-15(16)3)25(24,28)8-6-7-22(24,4)13-26-20/h14,16-19,28H,3,5-13H2,1-2,4H3/t14-,16-,17+,18+,19+,22-,23-,24+,25+/m1/s1

> <INCHI_KEY>
HEZKEWFQOFUDBS-GRGXXFTFSA-N

> <FORMULA>
C25H35NO3

> <MOLECULAR_WEIGHT>
397.559

> <EXACT_MASS>
397.261693991

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.15468618876757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,7S,11S,12R,14S,15R,19S)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0^{3,15}.0^{4,12}.0^{7,12}.0^{15,19}]nonadec-4-en-14-yl (2R)-2-methylbutanoate

> <JCHEM_LOGP>
3.8747491043333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.014262064221025

> <JCHEM_PKA_STRONGEST_BASIC>
6.66860753551035

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
110.8986

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,7S,11S,12R,14S,15R,19S)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0^{3,15}.0^{4,12}.0^{7,12}.0^{15,19}]nonadec-4-en-14-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.938   1.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.417   0.760   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.797   1.765   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.291   1.039   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.190   2.365   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.963   3.888   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.531   4.453   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.325   3.495   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.304   5.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.509   6.934   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.129   6.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.356   8.064   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.425   1.369   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.017  -0.368   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.442   0.963   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.051   1.029   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.888  -0.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.513  -1.082   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.914  -1.720   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.828  -2.628   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.818  -3.811   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.464  -3.085   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.975  -1.580   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.786  -2.559   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.581  -0.806   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.360  -1.877   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.441  -0.593   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.910   0.014   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.644   0.432   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   25   29                                             
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15   18   23                                             
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   14   24   25                                             
CONECT   24   23                                                            
CONECT   25   23    4   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26    2   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   15    4                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   68    0
END

View in JSmol

Synonyms

Value	Source
(1R,3R,7S,11S,12R,14S,15R,19S)-11-Hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0,.0,.0,.0,]nonadec-4-en-14-yl (2R)-2-methylbutanoic acid	Generator

Chemical Formula

C₂₅H₃₅NO₃

Average Mass

397.5590 Da

Monoisotopic Mass

397.26169 Da

IUPAC Name

(1R,3R,7S,11S,12R,14S,15R,19S)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0^{3,15}.0^{4,12}.0^{7,12}.0^{15,19}]nonadec-4-en-14-yl (2R)-2-methylbutanoate

Traditional Name

(1R,3R,7S,11S,12R,14S,15R,19S)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0^{3,15}.0^{4,12}.0^{7,12}.0^{15,19}]nonadec-4-en-14-yl (2R)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@H]1C[C@]23C4=NC[C@@]2(C)CCC[C@]3(O)[C@H]2C[C@H]3C[C@@H]4[C@@]12CC3=C

InChI Identifier

InChI=1S/C25H35NO3/c1-5-14(2)21(27)29-19-12-24-20-17-9-16-10-18(23(17,19)11-15(16)3)25(24,28)8-6-7-22(24,4)13-26-20/h14,16-19,28H,3,5-13H2,1-2,4H3/t14-,16-,17+,18+,19+,22-,23-,24+,25+/m1/s1

InChI Key

HEZKEWFQOFUDBS-GRGXXFTFSA-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
Aconitum sczukinii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chamigranes. These are sesquiterpenoids characterized by a 1,1,5,9-tetramethylspiro[5,5]undecane skeleton, formally obtained by linking the C1-C6 and C6-C11 of farnesane together. They are predominantly isolated from algae.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Chamigranes

Alternative Parents

Substituents

Chamigrane sesquiterpenoid
Indole or derivatives
Isoindole or derivatives
Fatty acid ester
Fatty acyl
Cyclic alcohol
Pyrroline
Tertiary alcohol
Carboxylic acid ester
Ketimine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Imine
Organic oxide
Organopnictogen compound
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
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	3.87	ChemAxon
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	6.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.9 m³·mol⁻¹	ChemAxon
Polarizability	45.15 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

162914150

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,7s,11s,12r,14s,15r,19s)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0³,¹⁵.0⁴,¹².0⁷,¹².0¹⁵,¹⁹]nonadec-4-en-14-yl (2r)-2-methylbutanoate (NP0301514)

MOL for NP0301514 ((1r,3r,7s,11s,12r,14s,15r,19s)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0³,¹⁵.0⁴,¹².0⁷,¹².0¹⁵,¹⁹]nonadec-4-en-14-yl (2r)-2-methylbutanoate)

3D MOL for NP0301514 ((1r,3r,7s,11s,12r,14s,15r,19s)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0³,¹⁵.0⁴,¹².0⁷,¹².0¹⁵,¹⁹]nonadec-4-en-14-yl (2r)-2-methylbutanoate)

3D SDF for NP0301514 ((1r,3r,7s,11s,12r,14s,15r,19s)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0³,¹⁵.0⁴,¹².0⁷,¹².0¹⁵,¹⁹]nonadec-4-en-14-yl (2r)-2-methylbutanoate)

3D-SDF for NP0301514 ((1r,3r,7s,11s,12r,14s,15r,19s)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0³,¹⁵.0⁴,¹².0⁷,¹².0¹⁵,¹⁹]nonadec-4-en-14-yl (2r)-2-methylbutanoate)

PDB for NP0301514 ((1r,3r,7s,11s,12r,14s,15r,19s)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0³,¹⁵.0⁴,¹².0⁷,¹².0¹⁵,¹⁹]nonadec-4-en-14-yl (2r)-2-methylbutanoate)

3D PDB for NP0301514 ((1r,3r,7s,11s,12r,14s,15r,19s)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0³,¹⁵.0⁴,¹².0⁷,¹².0¹⁵,¹⁹]nonadec-4-en-14-yl (2r)-2-methylbutanoate)

SMILES for NP0301514 ((1r,3r,7s,11s,12r,14s,15r,19s)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0³,¹⁵.0⁴,¹².0⁷,¹².0¹⁵,¹⁹]nonadec-4-en-14-yl (2r)-2-methylbutanoate)

INCHI for NP0301514 ((1r,3r,7s,11s,12r,14s,15r,19s)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0³,¹⁵.0⁴,¹².0⁷,¹².0¹⁵,¹⁹]nonadec-4-en-14-yl (2r)-2-methylbutanoate)

Structure for NP0301514 ((1r,3r,7s,11s,12r,14s,15r,19s)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0³,¹⁵.0⁴,¹².0⁷,¹².0¹⁵,¹⁹]nonadec-4-en-14-yl (2r)-2-methylbutanoate)

3D Structure for NP0301514 ((1r,3r,7s,11s,12r,14s,15r,19s)-11-hydroxy-7-methyl-17-methylidene-5-azahexacyclo[9.6.2.0³,¹⁵.0⁴,¹².0⁷,¹².0¹⁵,¹⁹]nonadec-4-en-14-yl (2r)-2-methylbutanoate)