NP-MRD: Showing NP-Card for {11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate (NP0175909)

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Record Information

Version

2.0

Created at

2022-09-03 13:29:06 UTC

Updated at

2022-09-03 13:29:06 UTC

NP-MRD ID

NP0175909

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

Description

AC1MP3B3 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. {11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate is found in Aconitum gigas. AC1MP3B3 is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171513402D          

 48 55  0  0  0  0            999 V2000
    0.6422   -3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -2.5216    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  0  0  0  0  0  0  0  0  0  0
    0.1194    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262    1.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    0.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    3.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433    3.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    0.9587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -0.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8083    0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    1.3026    0.0000 O   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
    2.5617    1.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6252    0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -1.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1266   -1.9326    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
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 11 12  1  0  0  0  0
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 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 23  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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  5 45  1  0  0  0  0
 28 45  1  0  0  0  0
 40 46  1  0  0  0  0
  3 46  1  0  0  0  0
 28 46  1  0  0  0  0
 32 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

 96103  0  0  0  0  0  0  0  0999 V2000
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 24 68  1  0
 24 69  1  0
 25 70  1  1
 27 71  1  0
 27 72  1  0
 27 73  1  0
 44 91  1  1
 43 89  1  0
 43 90  1  0
 42 88  1  1
 46 93  1  6
 48 94  1  0
 48 95  1  0
 48 96  1  0
 45 92  1  6
 37 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  6
 41 85  1  0
 41 86  1  0
 41 87  1  0
 31 75  1  0
 32 76  1  1
 34 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  1
 29 74  1  1
M  END


  Mrv1533004171513402D          

 48 55  0  0  0  0            999 V2000
    0.6422   -3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -2.5216    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  0  0  0  0  0  0  0  0  0  0
    0.1194    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262    1.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    0.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    3.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433    3.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    0.9587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -0.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553    0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083    0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    1.3026    0.0000 O   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
    2.5617    1.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  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  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
    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  0  0  0  0  0  0  0  0  0  0
    3.4253   -2.3290    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
    4.7657    0.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    0.7442    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
    2.3770   -2.5773    0.0000 O   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
    0.5219   -1.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -2.0445    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  0  0  0  0  0  0  0  0  0  0
    5.5612   -1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -1.9326    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 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
 28 45  1  0  0  0  0
 40 46  1  0  0  0  0
  3 46  1  0  0  0  0
 28 46  1  0  0  0  0
 32 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175909

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(COC(=O)C3=CC=CC=C3N3C(=O)CCC3=O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14

> <INCHI_IDENTIFIER>
InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3

> <INCHI_KEY>
KFXVNXQXPRPLQA-UHFFFAOYSA-N

> <FORMULA>
C36H48N2O10

> <MOLECULAR_WEIGHT>
668.784

> <EXACT_MASS>
668.330895754

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.09429400318874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
-0.02479313700000188

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.994087483017658

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.219125914891853

> <JCHEM_PKA_STRONGEST_BASIC>
9.658337857854791

> <JCHEM_POLAR_SURFACE_AREA>
144.3

> <JCHEM_REFRACTIVITY>
171.03469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.199  -6.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.002  -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       0.223   0.990   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.982   2.025   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.556   1.827   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.585   0.594   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.314   3.192   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.585   4.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.395   5.859   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.934   5.812   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.663   4.456   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.853   3.146   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -5.583   1.790   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -4.914   0.402   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.491  -0.568   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.027  -0.662   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.383   0.067   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.109   1.582   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.459   2.432   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.782   2.275   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.674   3.916   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.394  -4.347   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.896   1.224   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.500   1.389   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.437  -4.811   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.974  -3.514   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.686  -3.816   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
HETATM   47  O   UNK     0      10.381  -2.408   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      11.436  -3.607   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   23   45                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   45   46                                             
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33   47                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   40                                             
CONECT   35   34                                                            
CONECT   36   34   29   37                                                  
CONECT   37   36   31   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   34   41   42   46                                             
CONECT   41   40                                                            
CONECT   42   40   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42    5   28                                                  
CONECT   46   40    3   28                                                  
CONECT   47   32   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

Value	Source
{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoic acid	Generator

Chemical Formula

C₃₆H₄₈N₂O₁₀

Average Mass

668.7840 Da

Monoisotopic Mass

668.33090 Da

IUPAC Name

{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

Traditional Name

{11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

CAS Registry Number

Not Available

SMILES

CCN1CC2(COC(=O)C3=CC=CC=C3N3C(=O)CCC3=O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14

InChI Identifier

InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3

InChI Key

KFXVNXQXPRPLQA-UHFFFAOYSA-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 gigas	LOTUS Database	35616633

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
Acylaminobenzoic acid or derivatives
1-phenylpyrrolidine
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Piperidine
Pyrrolidone
2-pyrrolidone
Monocyclic benzene moiety
Benzenoid
Carboxylic acid imide, n-substituted
Tertiary alcohol
Cyclic alcohol
Pyrrolidine
Carboxylic acid imide
Dicarboximide
Pyrrole
1,2-aminoalcohol
Carboxylic acid ester
1,2-diol
Amino acid or derivatives
Lactam
Tertiary aliphatic amine
Tertiary amine
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Dialkyl ether
Azacycle
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.54	ALOGPS
logP	-0.025	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	9.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	144.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.03 m³·mol⁻¹	ChemAxon
Polarizability	71.09 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	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

3428920

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate (NP0175909)

MOL for NP0175909 ({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

3D MOL for NP0175909 ({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

3D SDF for NP0175909 ({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

3D-SDF for NP0175909 ({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

PDB for NP0175909 ({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

3D PDB for NP0175909 ({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

SMILES for NP0175909 ({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

INCHI for NP0175909 ({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

Structure for NP0175909 ({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)

3D Structure for NP0175909 ({11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate)