NP-MRD: Showing NP-Card for 12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate (NP0284295)

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Record Information

Version

2.0

Created at

2022-09-09 11:56:06 UTC

Updated at

2022-09-09 11:56:07 UTC

NP-MRD ID

NP0284295

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate

Description

12-[(Acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]Nonadecan-11-yl 3,4-dimethoxybenzoate belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. 12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate is found in Aconitum variegatum. 12-[(Acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]Nonadecan-11-yl 3,4-dimethoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171514442D          

 41 47  0  0  0  0            999 V2000
    9.2371    5.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6248    4.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1879    3.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1387    2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142    2.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    3.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634    3.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9758    4.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8774    1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2650    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    1.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7568    0.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0314   -1.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402   -1.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2652   -1.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0240   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3013   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   -0.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    1.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    2.4043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    3.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    2.9568    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 36  1  0  0  0  0
 34 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END


  Mrv1533004171514442D          

 41 47  0  0  0  0            999 V2000
    9.2371    5.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6248    4.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1879    3.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1387    2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142    2.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    3.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634    3.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9758    4.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8774    1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2650    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    1.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7568    0.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0314   -1.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402   -1.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2652   -1.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0240   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3013   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   -0.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    1.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    2.4043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    3.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    2.9568    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 36  1  0  0  0  0
 34 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0284295

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C(=O)OC1C23CCC(CC2C24CCCC5(C)C2CC3C4N(C)C5=O)C1(O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H41NO8/c1-17(34)40-16-32(37)19-9-12-30(27(32)41-26(35)18-7-8-21(38-4)22(13-18)39-5)20-15-23-29(2)10-6-11-31(23,24(30)14-19)25(20)33(3)28(29)36/h7-8,13,19-20,23-25,27,37H,6,9-12,14-16H2,1-5H3

> <INCHI_KEY>
JHLIWGRBPZFFBH-UHFFFAOYSA-N

> <FORMULA>
C32H41NO8

> <MOLECULAR_WEIGHT>
567.679

> <EXACT_MASS>
567.283217284

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.38945239833714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.8802997423333343

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.817628177465071

> <JCHEM_PKA_STRONGEST_BASIC>
0.8772483109773642

> <JCHEM_POLAR_SURFACE_AREA>
111.60000000000002

> <JCHEM_REFRACTIVITY>
146.85750000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate

> <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      17.243   9.572   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.966   8.213   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.151   6.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.874   5.547   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.059   4.241   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.520   4.294   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.796   5.653   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.612   6.959   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.888   8.319   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.704   9.625   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.704   2.987   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.428   1.628   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      13.165   3.040   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.350   1.734   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.139   0.330   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.479   1.089   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.902  -1.007   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.125  -2.337   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.888  -3.675   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.428  -3.683   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.111  -5.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.762  -0.461   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.484   1.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.657   2.791   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.535   1.839   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.462   3.035   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.296   2.056   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.623   2.115   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.187   2.805   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.775   3.420   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.408   1.411   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.109  -0.015   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.687  -0.112   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.772   1.109   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.389   0.594   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.207  -0.799   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.858   2.997   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       7.238   4.488   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       8.025   5.812   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.677   4.324   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.706   5.519   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   17   22                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   14   26   35                                             
CONECT   26   25   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   31   40                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   28   35   37                                             
CONECT   35   34   25   36                                                  
CONECT   36   35   22                                                       
CONECT   37   34   26   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   29   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Value	Source
12-[(Acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2,.0,.0,.0,]nonadecan-11-yl 3,4-dimethoxybenzoic acid	Generator
12-[(Acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoic acid	Generator

Chemical Formula

C₃₂H₄₁NO₈

Average Mass

567.6790 Da

Monoisotopic Mass

567.28322 Da

IUPAC Name

12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate

Traditional Name

12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C(=O)OC1C23CCC(CC2C24CCCC5(C)C2CC3C4N(C)C5=O)C1(O)COC(C)=O

InChI Identifier

InChI=1S/C32H41NO8/c1-17(34)40-16-32(37)19-9-12-30(27(32)41-26(35)18-7-8-21(38-4)22(13-18)39-5)20-15-23-29(2)10-6-11-31(23,24(30)14-19)25(20)33(3)28(29)36/h7-8,13,19-20,23-25,27,37H,6,9-12,14-16H2,1-5H3

InChI Key

JHLIWGRBPZFFBH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum variegatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Atisane diterpenoids

Alternative Parents

Substituents

Atisane diterpenoid
Isoquinolone
M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Dimethoxybenzene
O-dimethoxybenzene
Benzoic acid or derivatives
Alkaloid or derivatives
Anisole
Phenoxy compound
Benzoyl
Caprolactam
Phenol ether
Methoxybenzene
Piperidinone
Azepane
Alkyl aryl ether
Delta-lactam
Piperidine
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Tertiary alcohol
Cyclic alcohol
Lactam
Carboxamide group
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Ether
Carbonyl group
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen 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	3.51	ALOGPS
logP	2.88	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.86 m³·mol⁻¹	ChemAxon
Polarizability	61.39 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

73804018

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate (NP0284295)

MOL for NP0284295 (12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate)

3D MOL for NP0284295 (12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate)

3D SDF for NP0284295 (12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate)

3D-SDF for NP0284295 (12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate)

PDB for NP0284295 (12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate)

3D PDB for NP0284295 (12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate)

SMILES for NP0284295 (12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate)

INCHI for NP0284295 (12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate)

Structure for NP0284295 (12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate)

3D Structure for NP0284295 (12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-11-yl 3,4-dimethoxybenzoate)