NP-MRD: Showing NP-Card for (1s,5s,8r,10r,13s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate (NP0217245)

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Record Information

Version

2.0

Created at

2022-09-05 17:31:50 UTC

Updated at

2022-09-05 17:31:50 UTC

NP-MRD ID

NP0217245

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,5s,8r,10r,13s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

Description

(1s,5s,8r,10r,13s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate is found in Aconitum carmichaelii, Aconitum ferox, Aconitum forrestii, Aconitum geniculatum, Aconitum hemsleyanum and Aconitum transsectum.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052219312D          

 46 52  0  0  1  0            999 V2000
    0.8007   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0598    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    1.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    1.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2988   -0.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610   -1.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383   -2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2611   -2.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -3.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -3.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    0.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878    1.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    1.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8949    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146   -1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709   -1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6075   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758   -0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461   -1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -1.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  1  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 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
 11 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
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 40  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
  5 45  1  0  0  0  0
 14 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46  3  1  1  0  0  0
 14 46  1  0  0  0  0
M  END


  Mrv1652309052219312D          

 46 52  0  0  1  0            999 V2000
    0.8007   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0598    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    1.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    1.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2988   -0.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610   -1.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383   -2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2611   -2.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -3.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -3.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    0.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878    1.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    1.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8949    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146   -1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709   -1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6075   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758   -0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461   -1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -1.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  1  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 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
 11 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
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 40  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
  5 45  1  0  0  0  0
 14 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46  3  1  1  0  0  0
 14 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217245

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC)CCC(OC)[C@@]34C5C[C@@]6(O)C(OC(=O)C7=CC=C(OC)C=C7)C5[C@@](CC6OC)(OC(C)=O)C(C(OC)C23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29-,30?,32+,33+,34-,35+/m1/s1

> <INCHI_KEY>
GAZDXIGXYWVWQX-MRRNIPHUSA-N

> <FORMULA>
C35H49NO10

> <MOLECULAR_WEIGHT>
643.774

> <EXACT_MASS>
643.335646782

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.40136453415333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S,8R,10R,13S)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

> <JCHEM_LOGP>
1.2930081013333319

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.864079581670492

> <JCHEM_PKA_STRONGEST_BASIC>
10.378197736856135

> <JCHEM_POLAR_SURFACE_AREA>
122.22000000000003

> <JCHEM_REFRACTIVITY>
165.69889999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,8R,10R,13S)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.495  -6.306   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.109  -4.707   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.770  -2.925   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.723  -1.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.397  -0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.112   0.593   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.994   1.939   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.300   3.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.944   2.264   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.550   3.895   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.891  -0.406   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.381  -2.590   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.085  -4.022   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.087  -4.435   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.871  -5.815   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.411  -5.826   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.092  -7.143   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.688   1.482   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.244   2.048   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.512   3.564   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.423   1.057   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.871   1.583   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.050   0.593   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.781  -0.924   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.961  -1.914   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.692  -3.431   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.334  -1.450   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.155  -0.459   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.019  -3.508   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.623  -3.645   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   45                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   45   46                                             
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   29                                             
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   28   41                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   15   29                                                  
CONECT   29   28   17   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39   33                                                       
CONECT   41   23   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42    5   14                                                  
CONECT   46   41    3   14                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₉NO₁₀

Average Mass

643.7740 Da

Monoisotopic Mass

643.33565 Da

IUPAC Name

(1S,5S,8R,10R,13S)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

Traditional Name

(1S,5S,8R,10R,13S)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC)CCC(OC)[C@@]34C5C[C@@]6(O)C(OC(=O)C7=CC=C(OC)C=C7)C5[C@@](CC6OC)(OC(C)=O)C(C(OC)C23)[C@@H]14

InChI Identifier

InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29-,30?,32+,33+,34-,35+/m1/s1

InChI Key

GAZDXIGXYWVWQX-MRRNIPHUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum carmichaelii	LOTUS Database	35616633
Aconitum ferox	LOTUS Database	35616633
Aconitum forrestii	LOTUS Database	35616633
Aconitum geniculatum	LOTUS Database	35616633
Aconitum hemsleyanum	LOTUS Database	35616633
Aconitum transsectum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	1.29	ChemAxon
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	10.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	122.22 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	165.7 m³·mol⁻¹	ChemAxon
Polarizability	69.4 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,5s,8r,10r,13s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate (NP0217245)

MOL for NP0217245 ((1s,5s,8r,10r,13s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D MOL for NP0217245 ((1s,5s,8r,10r,13s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D SDF for NP0217245 ((1s,5s,8r,10r,13s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D-SDF for NP0217245 ((1s,5s,8r,10r,13s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

PDB for NP0217245 ((1s,5s,8r,10r,13s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D PDB for NP0217245 ((1s,5s,8r,10r,13s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

SMILES for NP0217245 ((1s,5s,8r,10r,13s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

INCHI for NP0217245 ((1s,5s,8r,10r,13s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

Structure for NP0217245 ((1s,5s,8r,10r,13s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D Structure for NP0217245 ((1s,5s,8r,10r,13s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)