NP-MRD: Showing NP-Card for (-)-(A-b)-14alpha-benzoyloxy-8beta-ethoxy-N-ethyl-6alpha,15alpha-dihydrox+ (NP0036782)

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Record Information

Version

2.0

Created at

2021-06-20 19:51:56 UTC

Updated at

2021-06-30 00:08:37 UTC

NP-MRD ID

NP0036782

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-(A-b)-14alpha-benzoyloxy-8beta-ethoxy-N-ethyl-6alpha,15alpha-dihydrox+

Provided By

JEOL Database JEOL Logo

Description

(-)-(A-b)-14alpha-benzoyloxy-8beta-ethoxy-N-ethyl-6alpha,15alpha-dihydrox+ is found in Aconitum carmichaelii. (-)-(A-b)-14alpha-benzoyloxy-8beta-ethoxy-N-ethyl-6alpha,15alpha-dihydrox+ was first documented in 2012 (Jiang, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121513D          

 89 95  0  0  0  0            999 V2000
    0.6056    4.1953    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    2.8883    1.7097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7775    1.8424    1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    0.4814    1.3372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5528    0.1044    2.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9499    0.4041    2.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -1.3551    3.1139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7136   -1.3269    4.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -2.5756    5.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -1.9592    2.8691 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5539   -0.3891    1.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 89 95  0  0  0  0  0  0  0  0999 V2000
    0.6056    4.1953    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    2.8883    1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0973    3.0236    7.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2796   -3.7996   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0
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 10 11  1  0
 11 12  1  0
 10  7  1  0
 22 23  1  0
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M  END


  Mrv1652306202121513D          

 89 95  0  0  0  0            999 V2000
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  1 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036782

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]2([H])[C@@]3([H])N(C([H])([H])C([H])([H])[H])C([H])([H])[C@]4(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]3([C@]3([H])C([H])([H])[C@@]5([H])[C@]([H])(OC(=O)C6=C([H])C([H])=C([H])C([H])=C6[H])[C@]3([H])[C@]2(OC([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]5([H])OC([H])([H])[H])[C@]14[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H47NO8/c1-6-34-16-31(17-38-3)14-13-21(39-4)32-20-15-19-25(42-30(37)18-11-9-8-10-12-18)22(20)33(41-7-2,29(36)26(19)40-5)23(28(32)34)24(35)27(31)32/h8-12,19-29,35-36H,6-7,13-17H2,1-5H3/t19-,20+,21+,22+,23-,24-,25-,26+,27+,28+,29-,31-,32-,33+/m0/s1

> <INCHI_KEY>
QXMJSVFUJOETSW-KQGUBESXSA-N

> <FORMULA>
C33H47NO8

> <MOLECULAR_WEIGHT>
585.738

> <EXACT_MASS>
585.330167477

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.26169007995374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16R,17R,18R)-8-ethoxy-11-ethyl-7,18-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
1.4871550723333333

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.520116009454224

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.002761043507267

> <JCHEM_PKA_STRONGEST_BASIC>
9.865550453705298

> <JCHEM_POLAR_SURFACE_AREA>
106.92000000000002

> <JCHEM_REFRACTIVITY>
154.688

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16R,17R,18R)-8-ethoxy-11-ethyl-7,18-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 95  0  0  0  0  0  0  0  0999 V2000
    0.6056    4.1953    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    2.8883    1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    1.8424    1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    0.4814    1.3372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5528    0.1044    2.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9499    0.4041    2.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -1.3551    3.1139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7136   -1.3269    4.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -2.5756    5.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -1.9592    2.8691 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0071   -2.7368    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -1.7007    0.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5539   -0.3891    1.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0533   -0.8962    2.5878 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1010    0.0896    3.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    0.9459    3.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845    0.8784    2.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    2.0125    4.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    3.0629    4.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403    4.0924    5.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    4.0775    6.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    3.0346    6.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    2.0027    5.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -1.6967   -0.7835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1839   -3.1605   -1.3293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5295   -3.6233   -1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -5.0262   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -3.3401   -2.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.2897   -3.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -0.8324   -3.1141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0286    0.0881   -4.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -0.1595   -5.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    0.6527   -6.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -0.5231   -2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -1.1334   -1.3112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874   -0.6607   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783   -1.1017   -1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190   -1.0407   -0.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5162    0.4001   -0.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4718    0.7048   -1.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0049    1.7853   -1.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -0.6540   -1.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0685    5.0392    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    4.3592    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    4.1729    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    2.9404    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    2.7496    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380    0.7608    3.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577    0.2138    3.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -1.9709    2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   -3.3681    4.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269   -2.8443    4.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -2.4691    6.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -2.5966    3.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -3.4866    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -3.2828    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   -1.9709    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    0.1917    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -1.3814    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    3.0843    3.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    4.9053    5.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    4.8796    7.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    3.0236    7.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    1.1980    5.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -3.7996   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -5.2714   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -5.3196   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -5.5873   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -4.3243   -3.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914   -3.3207   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -2.4830   -4.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -2.4306   -4.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484    1.1484   -4.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617   -0.1108   -4.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    0.4172   -7.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    1.7126   -6.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056    0.4432   -6.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    0.5586   -2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -0.9031   -3.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397   -1.0816    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    0.4301   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5678   -2.1846   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123   -0.8495   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -0.6027   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -1.5485    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    1.1107   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564    1.0341   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196    2.5736   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -0.7764   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 31 32  1  0
 19 20  2  0
 32 33  1  0
 15 16  1  0
 35 36  1  0
 20 21  1  0
 16 17  2  0
 42 24  1  0
 24 12  1  0
 28 25  1  0
 42 40  1  0
 29 30  1  0
 40 39  1  0
 30 42  1  0
 13  4  1  0
 39  4  1  0
 12 13  1  0
 24 25  1  6
 21 22  2  0
 42 89  1  6
 25 26  1  0
 13 14  1  0
 14 10  1  0
 10 11  1  0
 11 12  1  0
 10  7  1  0
 22 23  1  0
  4  5  1  0
  5  7  1  0
 30 34  1  0
  4  3  1  1
 23 18  2  0
 13 58  1  6
 39 38  1  0
 14 15  1  0
 24 38  1  0
  8  9  1  0
 18 19  1  0
 36 37  1  0
 34 35  1  0
 12 57  1  6
 38 35  1  0
  5  6  1  0
 16 18  1  0
 10 54  1  1
 26 27  1  0
 40 41  1  0
  7  8  1  0
  3  2  1  0
 30 31  1  6
  2  1  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
  7 50  1  6
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 25 65  1  1
 34 78  1  0
 34 79  1  0
 38 85  1  1
 27 66  1  0
 27 67  1  0
 27 68  1  0
 31 73  1  0
 31 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 36 80  1  0
 36 81  1  0
 40 87  1  1
 39 86  1  1
 14 59  1  6
 11 55  1  0
 11 56  1  0
  5 48  1  1
  9 51  1  0
  9 52  1  0
  9 53  1  0
 37 82  1  0
 37 83  1  0
 37 84  1  0
  6 49  1  0
 41 88  1  0
  2 46  1  0
  2 47  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.606   4.195   1.759  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.165   2.888   1.710  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.778   1.842   1.482  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.266   0.481   1.337  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.553   0.104   2.616  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.950   0.404   2.452  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.408  -1.355   3.114  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.714  -1.327   4.527  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.180  -2.576   5.027  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.996  -1.959   2.869  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.007  -2.737   1.542  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.331  -1.701   0.427  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.554  -0.389   1.225  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.053  -0.896   2.588  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.101   0.090   3.612  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.152   0.946   3.550  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.085   0.878   2.765  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.009   2.013   4.577  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.937   3.063   4.572  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.840   4.092   5.510  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.818   4.077   6.458  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.893   3.035   6.472  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.986   2.003   5.535  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.298  -1.697  -0.784  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.184  -3.160  -1.329  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.530  -3.623  -1.573  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.691  -5.026  -1.406  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.617  -3.340  -2.613  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.255  -2.290  -3.643  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.340  -0.832  -3.114  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.029   0.088  -4.312  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.846  -0.160  -5.423  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.514   0.653  -6.541  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.784  -0.523  -2.623  0.00  0.00           C+0
HETATM   35  N   UNK     0      -2.100  -1.133  -1.311  0.00  0.00           N+0
HETATM   36  C   UNK     0      -3.387  -0.661  -0.776  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.578  -1.102  -1.620  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.019  -1.041  -0.305  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.516   0.400  -0.011  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.472   0.705  -1.174  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.005   1.785  -1.960  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.645  -0.654  -1.909  0.00  0.00           C+0
HETATM   43  H   UNK     0      -0.069   5.039   1.930  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.146   4.359   0.820  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.354   4.173   2.558  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.899   2.940   0.903  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.682   2.750   2.662  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.238   0.761   3.436  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.358   0.214   3.318  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.186  -1.971   2.649  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.443  -3.368   4.871  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.127  -2.844   4.550  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.352  -2.469   6.101  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.300  -2.597   3.705  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.808  -3.487   1.567  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.072  -3.283   1.402  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.313  -1.971   0.013  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.367   0.192   0.774  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.036  -1.381   2.494  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.736   3.084   3.833  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.562   4.905   5.499  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.744   4.880   7.189  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.097   3.024   7.214  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.255   1.198   5.566  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.280  -3.800  -0.570  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.740  -5.271  -1.593  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.446  -5.320  -0.381  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.077  -5.587  -2.114  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.432  -4.324  -3.057  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.691  -3.321  -2.405  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.763  -2.483  -4.008  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.919  -2.431  -4.505  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.048   1.148  -4.073  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.062  -0.111  -4.625  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.206   0.417  -7.354  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.619   1.713  -6.290  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.506   0.443  -6.878  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.953   0.559  -2.580  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.490  -0.903  -3.372  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.540  -1.082   0.226  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.402   0.430  -0.668  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.568  -2.185  -1.783  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.512  -0.850  -1.107  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.595  -0.603  -2.594  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.377  -1.549   0.589  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.346   1.111  -0.009  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.456   1.034  -0.836  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.020   2.574  -1.389  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.680  -0.776  -2.251  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1   46   47                                             
CONECT    3    4    2                                                       
CONECT    4   13   39    5    3                                             
CONECT    5    4    7    6   48                                             
CONECT    6    5   49                                                       
CONECT    7   10    5    8   50                                             
CONECT    8    9    7                                                       
CONECT    9    8   51   52   53                                             
CONECT   10   14   11    7   54                                             
CONECT   11   10   12   55   56                                             
CONECT   12   24   13   11   57                                             
CONECT   13    4   12   14   58                                             
CONECT   14   13   10   15   59                                             
CONECT   15   16   14                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   23   19   16                                                  
CONECT   19   20   18   60                                                  
CONECT   20   19   21   61                                                  
CONECT   21   20   22   62                                                  
CONECT   22   21   23   63                                                  
CONECT   23   22   18   64                                                  
CONECT   24   42   12   25   38                                             
CONECT   25   28   24   26   65                                             
CONECT   26   25   27                                                       
CONECT   27   26   66   67   68                                             
CONECT   28   29   25   69   70                                             
CONECT   29   28   30   71   72                                             
CONECT   30   29   42   34   31                                             
CONECT   31   32   30   73   74                                             
CONECT   32   31   33                                                       
CONECT   33   32   75   76   77                                             
CONECT   34   30   35   78   79                                             
CONECT   35   36   34   38                                                  
CONECT   36   35   37   80   81                                             
CONECT   37   36   82   83   84                                             
CONECT   38   39   24   35   85                                             
CONECT   39   40    4   38   86                                             
CONECT   40   42   39   41   87                                             
CONECT   41   40   88                                                       
CONECT   42   24   40   30   89                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    2                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   42                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  190    0
END

RDKit          3D

89 95  0  0  0  0  0  0  0  0999 V2000
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  1 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₇NO₈

Average Mass

585.7380 Da

Monoisotopic Mass

585.33017 Da

IUPAC Name

(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16R,17R,18R)-8-ethoxy-11-ethyl-7,18-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

Traditional Name

(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16R,17R,18R)-8-ethoxy-11-ethyl-7,18-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]2([H])[C@@]3([H])N(C([H])([H])C([H])([H])[H])C([H])([H])[C@]4(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]3([C@]3([H])C([H])([H])[C@@]5([H])[C@]([H])(OC(=O)C6=C([H])C([H])=C([H])C([H])=C6[H])[C@]3([H])[C@]2(OC([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]5([H])OC([H])([H])[H])[C@]14[H]

InChI Identifier

InChI=1S/C33H47NO8/c1-6-34-16-31(17-38-3)14-13-21(39-4)32-20-15-19-25(42-30(37)18-11-9-8-10-12-18)22(20)33(41-7-2,29(36)26(19)40-5)23(28(32)34)24(35)27(31)32/h8-12,19-29,35-36H,6-7,13-17H2,1-5H3/t19-,20+,21+,22+,23-,24-,25-,26+,27+,28+,29-,31-,32-,33+/m0/s1

InChI Key

QXMJSVFUJOETSW-KQGUBESXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum carmichaelii	JEOL database	Jiang, B., et al, J. Nat. Prod. 75, 1145 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.64	ALOGPS
logP	1.49	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13	ChemAxon
pKa (Strongest Basic)	9.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.92 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	154.69 m³·mol⁻¹	ChemAxon
Polarizability	64.26 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

Not Available

References

General References

Jiang, B., et al. (2012). Jiang, B., et al, J. Nat. Prod. 75, 1145 (2012). J. Nat. Prod..

Showing NP-Card for (-)-(A-b)-14alpha-benzoyloxy-8beta-ethoxy-N-ethyl-6alpha,15alpha-dihydrox+ (NP0036782)

MOL for NP0036782 ((-)-(A-b)-14alpha-benzoyloxy-8beta-ethoxy-N-ethyl-6alpha,15alpha-dihydrox+)

3D MOL for NP0036782 ((-)-(A-b)-14alpha-benzoyloxy-8beta-ethoxy-N-ethyl-6alpha,15alpha-dihydrox+)

3D SDF for NP0036782 ((-)-(A-b)-14alpha-benzoyloxy-8beta-ethoxy-N-ethyl-6alpha,15alpha-dihydrox+)

3D-SDF for NP0036782 ((-)-(A-b)-14alpha-benzoyloxy-8beta-ethoxy-N-ethyl-6alpha,15alpha-dihydrox+)

PDB for NP0036782 ((-)-(A-b)-14alpha-benzoyloxy-8beta-ethoxy-N-ethyl-6alpha,15alpha-dihydrox+)

3D PDB for NP0036782 ((-)-(A-b)-14alpha-benzoyloxy-8beta-ethoxy-N-ethyl-6alpha,15alpha-dihydrox+)

SMILES for NP0036782 ((-)-(A-b)-14alpha-benzoyloxy-8beta-ethoxy-N-ethyl-6alpha,15alpha-dihydrox+)

INCHI for NP0036782 ((-)-(A-b)-14alpha-benzoyloxy-8beta-ethoxy-N-ethyl-6alpha,15alpha-dihydrox+)

Structure for NP0036782 ((-)-(A-b)-14alpha-benzoyloxy-8beta-ethoxy-N-ethyl-6alpha,15alpha-dihydrox+)

3D Structure for NP0036782 ((-)-(A-b)-14alpha-benzoyloxy-8beta-ethoxy-N-ethyl-6alpha,15alpha-dihydrox+)