NP-MRD: Showing NP-Card for 9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate (NP0224214)

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Record Information

Version

2.0

Created at

2022-09-06 02:31:06 UTC

Updated at

2022-09-06 02:31:06 UTC

NP-MRD ID

NP0224214

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate

Description

9,10,19-Trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-3-yl 2-methylpropanoate belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively. 9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate is found in Aconitum coreanum. 9,10,19-Trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-3-yl 2-methylpropanoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181500522D          

 30 36  0  0  0  0            999 V2000
    9.6558    2.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8504    2.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929    3.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6024    1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    1.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970    1.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5491    1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0635    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2541   -0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0026   -0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084   -0.4492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1576    0.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754    1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613    0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    1.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7291    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747    0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313   -1.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -1.5026    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 20 22  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
  7 24  1  0  0  0  0
 23 25  1  0  0  0  0
  9 25  1  0  0  0  0
 13 25  1  0  0  0  0
 23 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 63 69  0  0  0  0  0  0  0  0999 V2000
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    1.1607   -2.8140    2.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0078   -0.2500    0.1354 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1716    0.1419   -0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389    1.0544    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    1.4920    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951    1.5037   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232    0.3160   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499    2.2560   -1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.1463   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -0.1951    0.0988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3782    1.0022    0.3516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6259    1.6914   -0.9814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0010    0.9953   -2.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    1.6109   -1.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2899    0.1073   -1.6551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6080   -0.2509   -2.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -0.6017   -0.4405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7777   -1.5655   -0.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -1.1791   -0.5345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5018   -2.3242    0.3981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -2.9735    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874    3.1810    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443    3.5401   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4046   -2.1187    3.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -2.0426    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -2.1850   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243    0.2608    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275    2.1588    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873   -0.2769    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -0.3408   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110    0.6918   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    3.3653   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    1.9108   -2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    2.1180   -2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    1.2702   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -0.3458   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040    1.6755    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    2.7489   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    1.5827   -2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    2.2065   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878   -0.0530   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780   -0.0289   -3.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -2.4815   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -1.4884   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1438   -2.9263   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 38  1  1
 28 61  1  6
 27 60  1  0
 24 58  1  6
 25 59  1  0
M  END


  Mrv1533004181500522D          

 30 36  0  0  0  0            999 V2000
    9.6558    2.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8504    2.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929    3.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6024    1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    1.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970    1.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5491    1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0635    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2541   -0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0026   -0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084   -0.4492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1576    0.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754    1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613    0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    1.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7291    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747    0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313   -1.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -1.5026    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
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 22 23  1  0  0  0  0
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 23 25  1  0  0  0  0
  9 25  1  0  0  0  0
 13 25  1  0  0  0  0
 23 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC1CC2(C)CN3C4CC56CC(=C)C7C(O)C5C(C1)(C24)C3C6(O)C7O

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO5/c1-10(2)19(28)30-12-6-21(4)9-25-13-8-22-5-11(3)14-15(26)17(22)23(7-12,16(13)21)20(25)24(22,29)18(14)27/h10,12-18,20,26-27,29H,3,5-9H2,1-2,4H3

> <INCHI_KEY>
BKHLAQWOXOLRLR-UHFFFAOYSA-N

> <FORMULA>
C24H33NO5

> <MOLECULAR_WEIGHT>
415.53

> <EXACT_MASS>
415.235873167

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.45143948467251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
0.10670256166666693

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.18485503640116

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.813620703337357

> <JCHEM_PKA_STRONGEST_BASIC>
8.782874708059905

> <JCHEM_POLAR_SURFACE_AREA>
90.23

> <JCHEM_REFRACTIVITY>
107.89940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      18.024   5.507   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.521   5.174   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.480   6.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.058   3.705   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      17.098   2.570   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.554   3.371   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.092   1.903   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.052   0.652   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.211  -0.694   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.408  -1.664   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.072  -1.793   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      11.776  -0.839   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      11.494   1.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.221   2.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.701   1.433   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.335   2.316   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.987   1.496   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.556   2.066   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.404  -0.034   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.904   0.448   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.177   1.963   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.637   0.380   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.232   0.128   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.561   1.420   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.833   0.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.227  -1.126   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.736  -0.424   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.832  -1.961   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.372  -1.288   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.105  -2.805   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   25                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22   27                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   29                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15   23                                                  
CONECT   23   22   24   25   26                                             
CONECT   24   23    7                                                       
CONECT   25   23    9   13                                                  
CONECT   26   23   12   27                                                  
CONECT   27   26   15   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   19   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   72    0
END

View in JSmol

Synonyms

Value	Source
9,10,19-Trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0,.0,.0,.0,.0,]nonadecan-3-yl 2-methylpropanoic acid	Generator
9,10,19-Trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₂₄H₃₃NO₅

Average Mass

415.5300 Da

Monoisotopic Mass

415.23587 Da

IUPAC Name

9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate

Traditional Name

9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC1CC2(C)CN3C4CC56CC(=C)C7C(O)C5C(C1)(C24)C3C6(O)C7O

InChI Identifier

InChI=1S/C24H33NO5/c1-10(2)19(28)30-12-6-21(4)9-25-13-8-22-5-11(3)14-15(26)17(22)23(7-12,16(13)21)20(25)24(22,29)18(14)27/h10,12-18,20,26-27,29H,3,5-9H2,1-2,4H3

InChI Key

BKHLAQWOXOLRLR-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 coreanum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Benzoyl
M-cresol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
Beta-aminoketone
N-alkylpyrrolidine
Pyrrolidine
Vinylogous acid
Ketone
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Organic nitrogen 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	0.11	ALOGPS
logP	0.11	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.81	ChemAxon
pKa (Strongest Basic)	8.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	107.9 m³·mol⁻¹	ChemAxon
Polarizability	45.45 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

13918230

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate (NP0224214)

MOL for NP0224214 (9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate)

3D MOL for NP0224214 (9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate)

3D SDF for NP0224214 (9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate)

3D-SDF for NP0224214 (9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate)

PDB for NP0224214 (9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate)

3D PDB for NP0224214 (9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate)

SMILES for NP0224214 (9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate)

INCHI for NP0224214 (9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate)

Structure for NP0224214 (9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate)

3D Structure for NP0224214 (9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylpropanoate)