NP-MRD: Showing NP-Card for (1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate (NP0259457)

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Record Information

Version

2.0

Created at

2022-09-08 01:20:17 UTC

Updated at

2022-09-08 01:20:18 UTC

NP-MRD ID

NP0259457

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate

Description

8-Acetyl-14-O-(3,4-dimethoxybenzoyl)chasmanine 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. (1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate is found in Aconitum ferox. Based on a literature review very few articles have been published on 8-Acetyl-14-O-(3,4-dimethoxybenzoyl)chasmanine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203202D          

 47 53  0  0  1  0            999 V2000
    1.2215   -3.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -2.5191    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
   -0.0313    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    1.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    1.8235    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  2  0  0  0  0  0  0  0  0  0
    2.6140    1.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    2.0989    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  2  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
    4.7071   -1.0844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5726   -1.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -0.7295    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
    3.2695   -2.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -3.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843   -3.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0011    0.1063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7637    0.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6370    1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2807    3.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3673   -1.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3856   -1.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  2  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
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 11 12  1  6  0  0  0
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 11 14  1  0  0  0  0
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 15 16  1  6  0  0  0
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 21 22  1  0  0  0  0
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 27 15  1  6  0  0  0
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 17 28  1  0  0  0  0
 28 29  1  1  0  0  0
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 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 32 41  1  0  0  0  0
 22 42  1  0  0  0  0
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 44 45  1  0  0  0  0
 46 43  1  6  0  0  0
  5 46  1  0  0  0  0
 14 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47  3  1  1  0  0  0
 14 47  1  0  0  0  0
M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
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   -2.5627    1.1374    2.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 52  1  0
  4 53  1  0
  4 54  1  0
  6 55  1  0
  6 56  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  6
 13 65  1  0
 13 66  1  0
 13 67  1  0
 15 68  1  6
 16 69  1  0
 16 70  1  0
 17 71  1  1
 28 82  1  6
 33 83  1  0
 34 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 27 81  1  6
 21 76  1  0
 21 77  1  0
 18 72  1  1
 20 73  1  0
 20 74  1  0
 20 75  1  0
 25 78  1  0
 25 79  1  0
 25 80  1  0
 42 92  1  1
 43 93  1  6
 45 94  1  0
 45 95  1  0
 45 96  1  0
 46 97  1  6
 47 98  1  1
M  END


  Mrv1652309082203202D          

 47 53  0  0  1  0            999 V2000
    1.2215   -3.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -2.5191    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
   -0.0313    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    1.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    1.8235    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  2  0  0  0  0  0  0  0  0  0
    2.6140    1.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    2.0989    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  2  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
    4.7071   -1.0844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5726   -1.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -0.7295    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
    3.2695   -2.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -3.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843   -3.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7637    0.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6370    1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807    3.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021    4.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245    4.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    3.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    3.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    3.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    2.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3856   -1.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  2  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  6  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  6  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 15  1  6  0  0  0
 27 28  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 32 41  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 46 43  1  6  0  0  0
  5 46  1  0  0  0  0
 14 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47  3  1  1  0  0  0
 14 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259457

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)C7=CC=C(OC)C(OC)=C7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@H](OC)[C@H]23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C36H51NO10/c1-9-37-17-34(18-40-3)13-12-26(44-7)36-22-15-21-25(43-6)16-35(47-19(2)38,28(32(36)37)30(45-8)31(34)36)27(22)29(21)46-33(39)20-10-11-23(41-4)24(14-20)42-5/h10-11,14,21-22,25-32H,9,12-13,15-18H2,1-8H3/t21-,22-,25+,26+,27-,28+,29+,30+,31-,32-,34+,35-,36+/m1/s1

> <INCHI_KEY>
OAEWQXOVIJBDNO-RQMIMMNRSA-N

> <FORMULA>
C36H51NO10

> <MOLECULAR_WEIGHT>
657.801

> <EXACT_MASS>
657.351296846

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.10195167286241

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-(acetyloxy)-11-ethyl-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 3,4-dimethoxybenzoate

> <JCHEM_LOGP>
1.946424677666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.482883827437957

> <JCHEM_POLAR_SURFACE_AREA>
111.22000000000001

> <JCHEM_REFRACTIVITY>
170.92019999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-(acetyloxy)-11-ethyl-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 3,4-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.280  -6.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.492  -4.702   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      -0.058   0.678   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.859   2.072   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.086   3.404   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       4.879   2.258   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.661   3.918   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  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.402  -2.256   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.705  -1.362   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.103  -4.409   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.900  -5.789   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.440  -5.788   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.131  -7.123   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.892   1.202   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.484   1.612   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.563   0.512   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.898   3.095   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.389   3.479   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.802   4.963   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.724   6.062   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.137   7.546   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.059   8.645   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.233   5.678   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.154   6.778   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.663   6.394   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.819   4.195   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.720  -3.069   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.877  -3.431   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   47  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   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   46                                             
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   46   47                                             
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   27   42                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   15   28                                                  
CONECT   28   27   17   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   32                                                       
CONECT   42   22   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43    5   14                                                  
CONECT   47   42    3   14                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₁NO₁₀

Average Mass

657.8010 Da

Monoisotopic Mass

657.35130 Da

IUPAC Name

(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-(acetyloxy)-11-ethyl-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 3,4-dimethoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)C7=CC=C(OC)C(OC)=C7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@H](OC)[C@H]23)[C@@H]14

InChI Identifier

InChI=1S/C36H51NO10/c1-9-37-17-34(18-40-3)13-12-26(44-7)36-22-15-21-25(43-6)16-35(47-19(2)38,28(32(36)37)30(45-8)31(34)36)27(22)29(21)46-33(39)20-10-11-23(41-4)24(14-20)42-5/h10-11,14,21-22,25-32H,9,12-13,15-18H2,1-8H3/t21-,22-,25+,26+,27-,28+,29+,30+,31-,32-,34+,35-,36+/m1/s1

InChI Key

OAEWQXOVIJBDNO-RQMIMMNRSA-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 ferox	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
M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Quinolidine
Dimethoxybenzene
O-dimethoxybenzene
Alkaloid or derivatives
Benzoic acid or derivatives
Methoxybenzene
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Azepane
Alkyl aryl ether
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Piperidine
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Amine
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen 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	1.95	ChemAxon
pKa (Strongest Basic)	10.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.22 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	170.92 m³·mol⁻¹	ChemAxon
Polarizability	72.1 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

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

102403369

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate (NP0259457)

MOL for NP0259457 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D MOL for NP0259457 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D SDF for NP0259457 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D-SDF for NP0259457 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

PDB for NP0259457 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D PDB for NP0259457 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

SMILES for NP0259457 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

INCHI for NP0259457 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

Structure for NP0259457 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D Structure for NP0259457 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)