NP-MRD: Showing NP-Card for (1r,2s,3r,5r,7s,10r,11s,12r,13r,14r,16s,17r,18s,19r)-18-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0²,⁷.0²,¹¹.0³,¹³.0⁵,¹⁰.0¹⁴,¹⁹]icosan-14-yl acetate (NP0165166)

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Record Information

Version

2.0

Created at

2022-09-03 00:13:05 UTC

Updated at

2022-09-03 00:13:05 UTC

NP-MRD ID

NP0165166

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3r,5r,7s,10r,11s,12r,13r,14r,16s,17r,18s,19r)-18-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0²,⁷.0²,¹¹.0³,¹³.0⁵,¹⁰.0¹⁴,¹⁹]icosan-14-yl acetate

Description

(1R,2S,3R,5R,7S,10R,11S,12R,13R,14R,16S,17R,18S,19R)-14-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0²,⁷.0²,¹¹.0³,¹³.0⁵,¹⁰.0¹⁴,¹⁹]Icosan-18-yl acetate belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. Based on a literature review very few articles have been published on (1R,2S,3R,5R,7S,10R,11S,12R,13R,14R,16S,17R,18S,19R)-14-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0²,⁷.0²,¹¹.0³,¹³.0⁵,¹⁰.0¹⁴,¹⁹]Icosan-18-yl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309032202132D          

 37 43  0  0  1  0            999 V2000
    0.4930    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -1.0490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4465   -0.5335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8001   -0.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6535    0.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -0.6322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7813   -1.6022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3027   -2.2922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3183   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -0.7913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3694    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    0.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -1.5933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6819   -2.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -2.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4779   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705   -2.0828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7000   -1.2527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5515   -1.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404   -1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -0.8694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4122   -0.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    0.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -1.6913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9351   -2.4201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9853   -3.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688   -4.6005    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  9  6  1  1  0  0  0
 10  9  1  6  0  0  0
  4 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
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18  3  1  1  0  0  0
 18 19  1  0  0  0  0
 11 19  1  1  0  0  0
 10 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 20  1  1  0  0  0
 32 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END


  Mrv1652309032202132D          

 37 43  0  0  1  0            999 V2000
    0.4930    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -1.0490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4465   -0.5335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8001   -0.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6535    0.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -0.6322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7813   -1.6022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3027   -2.2922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3183   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -0.7913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3694    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    0.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -1.5933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6819   -2.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -2.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4779   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705   -2.0828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7000   -1.2527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5515   -1.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404   -1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -0.8694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4122   -0.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    0.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -1.6913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9351   -2.4201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9853   -3.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688   -4.6005    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  9  6  1  1  0  0  0
 10  9  1  6  0  0  0
  4 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
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18  3  1  1  0  0  0
 18 19  1  0  0  0  0
 11 19  1  1  0  0  0
 10 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 20  1  1  0  0  0
 32 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0165166

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1[C@@H]2[C@@H]3[C@H](OC)[C@H]4[C@]2([C@@H]2C[C@H]5[C@H](OC(C)=O)[C@@H]2[C@@]3(C[C@@H]5OC)OC(C)=O)[C@@H]2CC[C@@]4(COC)[C@H]1O2

> <INCHI_IDENTIFIER>
InChI=1S/C28H41NO8/c1-7-29-24-20-22(34-6)23-26(12-32-4)9-8-18(36-25(26)29)28(23,24)16-10-15-17(33-5)11-27(20,37-14(3)31)19(16)21(15)35-13(2)30/h15-25H,7-12H2,1-6H3/t15-,16-,17+,18+,19-,20+,21+,22+,23-,24-,25-,26+,27-,28+/m1/s1

> <INCHI_KEY>
YOLDVCPUXVPTOM-PTLBUUAMSA-N

> <FORMULA>
C28H41NO8

> <MOLECULAR_WEIGHT>
519.635

> <EXACT_MASS>
519.283217284

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.42664862134792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,5R,7S,10R,11S,12R,13R,14R,16S,17R,18S,19R)-18-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0^{2,7}.0^{2,11}.0^{3,13}.0^{5,10}.0^{14,19}]icosan-14-yl acetate

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
0.36194589766666424

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.46629344898982

> <JCHEM_POLAR_SURFACE_AREA>
92.76000000000002

> <JCHEM_REFRACTIVITY>
130.0919

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,5R,7S,10R,11S,12R,13R,14R,16S,17R,18S,19R)-18-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0^{2,7}.0^{2,11}.0^{3,13}.0^{5,10}.0^{14,19}]icosan-14-yl acetate

> <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       0.920   1.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.037  -0.251   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.375  -1.394   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.150  -1.958   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.567  -0.996   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.360  -0.020   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.086   1.769   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.316   2.903   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.333  -1.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.325  -2.991   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.432  -4.279   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.594  -4.066   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.307  -2.766   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.489  -1.477   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.689   0.309   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.675   1.296   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.080   0.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.771  -2.974   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.273  -4.656   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.019  -4.032   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.492  -5.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.158  -3.888   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.773  -2.338   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.363  -2.047   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.462  -3.177   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.644  -1.235   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.109  -1.623   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.370  -0.002   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.171   1.378   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.405   2.714   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.711   1.373   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.124  -3.157   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.346  -4.517   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.439  -6.113   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.708  -7.058   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.122  -6.449   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.528  -8.588   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   27                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   14                                                  
CONECT   10    9    4   11   20                                             
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15   18                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   14    3   19                                                  
CONECT   19   18   11                                                       
CONECT   20   10   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26    5   28   32                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   20   33                                                  
CONECT   33   32   22   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,3R,5R,7S,10R,11S,12R,13R,14R,16S,17R,18S,19R)-14-(Acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0,.0,.0,.0,.0,]icosan-18-yl acetic acid	Generator

Chemical Formula

C₂₈H₄₁NO₈

Average Mass

519.6350 Da

Monoisotopic Mass

519.28322 Da

IUPAC Name

(1R,2S,3R,5R,7S,10R,11S,12R,13R,14R,16S,17R,18S,19R)-18-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0^{2,7}.0^{2,11}.0^{3,13}.0^{5,10}.0^{14,19}]icosan-14-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCN1[C@@H]2[C@@H]3[C@H](OC)[C@H]4[C@]2([C@@H]2C[C@H]5[C@H](OC(C)=O)[C@@H]2[C@@]3(C[C@@H]5OC)OC(C)=O)[C@@H]2CC[C@@]4(COC)[C@H]1O2

InChI Identifier

InChI=1S/C28H41NO8/c1-7-29-24-20-22(34-6)23-26(12-32-4)9-8-18(36-25(26)29)28(23,24)16-10-15-17(33-5)11-27(20,37-14(3)31)19(16)21(15)35-13(2)30/h15-25H,7-12H2,1-6H3/t15-,16-,17+,18+,19-,20+,21+,22+,23-,24-,25-,26+,27-,28+/m1/s1

InChI Key

YOLDVCPUXVPTOM-PTLBUUAMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Quinolidine
Alkaloid or derivatives
Azepane
1,3-oxazinane
Dicarboxylic acid or derivatives
Oxane
Oxazinane
Piperidine
Carboxylic acid ester
Hemiaminal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen 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	1.66	ALOGPS
logP	0.36	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	6.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	130.09 m³·mol⁻¹	ChemAxon
Polarizability	55.43 Å³	ChemAxon
Number of Rings	7	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

162965449

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,3r,5r,7s,10r,11s,12r,13r,14r,16s,17r,18s,19r)-18-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0²,⁷.0²,¹¹.0³,¹³.0⁵,¹⁰.0¹⁴,¹⁹]icosan-14-yl acetate (NP0165166)

MOL for NP0165166 ((1r,2s,3r,5r,7s,10r,11s,12r,13r,14r,16s,17r,18s,19r)-18-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0²,⁷.0²,¹¹.0³,¹³.0⁵,¹⁰.0¹⁴,¹⁹]icosan-14-yl acetate)

3D MOL for NP0165166 ((1r,2s,3r,5r,7s,10r,11s,12r,13r,14r,16s,17r,18s,19r)-18-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0²,⁷.0²,¹¹.0³,¹³.0⁵,¹⁰.0¹⁴,¹⁹]icosan-14-yl acetate)

3D SDF for NP0165166 ((1r,2s,3r,5r,7s,10r,11s,12r,13r,14r,16s,17r,18s,19r)-18-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0²,⁷.0²,¹¹.0³,¹³.0⁵,¹⁰.0¹⁴,¹⁹]icosan-14-yl acetate)

3D-SDF for NP0165166 ((1r,2s,3r,5r,7s,10r,11s,12r,13r,14r,16s,17r,18s,19r)-18-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0²,⁷.0²,¹¹.0³,¹³.0⁵,¹⁰.0¹⁴,¹⁹]icosan-14-yl acetate)

PDB for NP0165166 ((1r,2s,3r,5r,7s,10r,11s,12r,13r,14r,16s,17r,18s,19r)-18-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0²,⁷.0²,¹¹.0³,¹³.0⁵,¹⁰.0¹⁴,¹⁹]icosan-14-yl acetate)

3D PDB for NP0165166 ((1r,2s,3r,5r,7s,10r,11s,12r,13r,14r,16s,17r,18s,19r)-18-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0²,⁷.0²,¹¹.0³,¹³.0⁵,¹⁰.0¹⁴,¹⁹]icosan-14-yl acetate)

SMILES for NP0165166 ((1r,2s,3r,5r,7s,10r,11s,12r,13r,14r,16s,17r,18s,19r)-18-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0²,⁷.0²,¹¹.0³,¹³.0⁵,¹⁰.0¹⁴,¹⁹]icosan-14-yl acetate)

INCHI for NP0165166 ((1r,2s,3r,5r,7s,10r,11s,12r,13r,14r,16s,17r,18s,19r)-18-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0²,⁷.0²,¹¹.0³,¹³.0⁵,¹⁰.0¹⁴,¹⁹]icosan-14-yl acetate)

Structure for NP0165166 ((1r,2s,3r,5r,7s,10r,11s,12r,13r,14r,16s,17r,18s,19r)-18-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0²,⁷.0²,¹¹.0³,¹³.0⁵,¹⁰.0¹⁴,¹⁹]icosan-14-yl acetate)

3D Structure for NP0165166 ((1r,2s,3r,5r,7s,10r,11s,12r,13r,14r,16s,17r,18s,19r)-18-(acetyloxy)-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.0²,⁷.0²,¹¹.0³,¹³.0⁵,¹⁰.0¹⁴,¹⁹]icosan-14-yl acetate)