NP-MRD: Showing NP-Card for (-)-(A-b)-8beta-acetoxy-14alpha-benzoyloxy-N-ethyl-15alpha-hydroxy-1alpha+ (NP0036787)

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Record Information

Version

2.0

Created at

2021-06-20 19:52:09 UTC

Updated at

2021-06-30 00:08:37 UTC

NP-MRD ID

NP0036787

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-(A-b)-8beta-acetoxy-14alpha-benzoyloxy-N-ethyl-15alpha-hydroxy-1alpha+

Provided By

JEOL Database JEOL Logo

Description

(-)-(A-b)-8beta-acetoxy-14alpha-benzoyloxy-N-ethyl-15alpha-hydroxy-1alpha+ is found in Aconitum carmichaelii. (-)-(A-b)-8beta-acetoxy-14alpha-benzoyloxy-N-ethyl-15alpha-hydroxy-1alpha+ was first documented in 2012 (Jiang, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121523D          

 91 97  0  0  0  0            999 V2000
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   -1.8429    0.6493    2.4084 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3280    4.1144    2.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8911    2.0671    0.6440 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 91 97  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202121523D          

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M  END
> <DATABASE_ID>
NP0036787

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC([H])([H])[H])[C@@]2([H])C([H])([H])[C@]3([H])[C@]([H])([C@@]2([H])OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]1(OC(=O)C([H])([H])[H])[C@@]1([H])[C@]([H])(OC([H])([H])[H])[C@@]2([H])[C@]33[C@]1([H])N(C([H])([H])C([H])([H])[H])C([H])([H])[C@]2(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H47NO9/c1-7-35-16-32(17-39-3)14-13-22(40-4)33-21-15-20-25(43-31(38)19-11-9-8-10-12-19)23(21)34(44-18(2)36,30(37)26(20)41-5)24(29(33)35)27(42-6)28(32)33/h8-12,20-30,37H,7,13-17H2,1-6H3/t20-,21+,22+,23+,24-,25-,26+,27-,28+,29+,30-,32-,33-,34+/m0/s1

> <INCHI_KEY>
QKWSDRKVSSNPCU-PTPOBSGYSA-N

> <FORMULA>
C34H47NO9

> <MOLECULAR_WEIGHT>
613.748

> <EXACT_MASS>
613.325082097

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.84677433379699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <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-(acetyloxy)-11-ethyl-7-hydroxy-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 benzoate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
1.5714725279999984

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.993698219423624

> <JCHEM_PKA_STRONGEST_BASIC>
10.153918927168116

> <JCHEM_POLAR_SURFACE_AREA>
112.99000000000002

> <JCHEM_REFRACTIVITY>
159.0909

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16R,17R,18R)-8-(acetyloxy)-11-ethyl-7-hydroxy-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 benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 97  0  0  0  0  0  0  0  0999 V2000
   -3.4092   -1.8117    3.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311   -1.6975    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749   -0.3402    1.4548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    0.6493    2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    2.0431    1.7692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7804    2.9060    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    4.1144    2.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    4.9608    3.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    2.8034    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911    2.0671    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456    1.6564   -0.6751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1402    2.8314   -1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184    3.1125   -2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    1.0347   -0.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2429    0.8694   -2.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1799    0.0736   -3.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -1.0238   -3.6543 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0444   -0.3497   -3.7048 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0762   -1.2628   -4.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -0.7180   -4.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    0.4721   -4.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -1.7909   -4.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -3.1454   -4.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -4.1152   -4.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.7394   -5.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972   -2.3940   -5.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -1.4212   -4.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    0.1666   -2.2616 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3724   -0.9664   -1.2252 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8457   -1.0404   -1.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534   -1.9851   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -1.7986   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -2.8811    0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -2.3513   -1.7368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5807   -3.1799   -0.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -2.3033   -2.7863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1878   -3.4083   -3.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -4.6747   -3.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664   -0.5068    0.1680 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3887    0.9199    0.4770 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0884    0.9069    1.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    1.7463    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    1.8395    0.3890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7114   -0.3350    0.1337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0615   -1.2623    4.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191   -2.8615    3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997   -1.4359    2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762   -2.3992    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -2.0390    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    0.7839    3.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    0.2598    2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    3.1619    3.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    2.3738    3.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    5.2594    3.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    4.4582    3.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    5.8584    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027    3.7870    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    3.0002    2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499    2.7254    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009    1.1948    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231    0.9418   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688    3.3112   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5510    2.2831   -2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338    4.0054   -2.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    1.8784   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    0.7541   -3.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -0.3557   -2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -1.2583   -4.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    0.4809   -4.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -3.4612   -4.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -5.1645   -4.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9953   -4.4966   -5.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360   -2.1017   -5.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -0.3734   -4.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    0.9021   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -2.0545   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -2.4548    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -0.7657   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -2.9025   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -3.3322   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -2.4205   -2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -4.6566   -2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444   -5.4081   -3.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -4.9886   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -1.2095    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    1.2458   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    1.7779    2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967    1.3317    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    2.7632    1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    2.8074   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   -1.0971   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
  3  2  1  0
 19 20  1  0
 24 25  1  0
 43 14  1  0
 14 15  1  0
 20 21  2  0
 43 40  1  0
 10 11  1  0
 40 39  1  0
  9  5  1  0
 28 29  1  0
 39 29  1  0
 15 28  1  0
  5 43  1  0
 14 11  1  6
 25 26  2  0
 43 90  1  6
 28 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 17 36  1  0
 11 12  1  0
 29 34  1  0
 34 36  1  0
 26 27  1  0
 29 30  1  1
  5  4  1  0
 28 75  1  6
 39 44  1  0
 18 19  1  0
 27 22  2  0
 37 38  1  0
 14 44  1  0
  2  1  1  0
 22 23  1  0
 15 65  1  6
  4  3  1  0
 34 35  1  0
 44  3  1  0
 17 68  1  6
 20 22  1  0
 40 41  1  0
  5  6  1  1
 41 42  1  0
 36 37  1  0
 12 13  1  0
  6  7  1  0
 30 31  1  0
 10  9  1  0
 31 33  2  0
  7  8  1  0
 31 32  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 36 81  1  1
 10 59  1  0
 10 60  1  0
  9 57  1  0
  9 58  1  0
 11 61  1  6
  4 50  1  0
  4 51  1  0
 44 91  1  6
  6 52  1  0
  6 53  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
  2 48  1  0
  2 49  1  0
 40 86  1  6
 39 85  1  1
 18 69  1  6
 16 66  1  0
 16 67  1  0
 34 79  1  6
 38 82  1  0
 38 83  1  0
 38 84  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 35 80  1  0
 42 87  1  0
 42 88  1  0
 42 89  1  0
 13 62  1  0
 13 63  1  0
 13 64  1  0
 32 76  1  0
 32 77  1  0
 32 78  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      -3.409  -1.812   3.190  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.431  -1.698   2.025  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.375  -0.340   1.455  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.843   0.649   2.408  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.578   2.043   1.769  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.780   2.906   2.785  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.328   4.114   2.170  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.336   4.961   3.098  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.911   2.803   1.535  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.891   2.067   0.644  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.246   1.656  -0.675  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.140   2.831  -1.506  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.318   3.112  -2.251  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.811   1.035  -0.579  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.243   0.869  -2.057  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.180   0.074  -3.008  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.320  -1.024  -3.654  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.044  -0.350  -3.705  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.076  -1.263  -4.063  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.287  -0.718  -4.331  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.556   0.472  -4.322  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.282  -1.791  -4.598  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.926  -3.145  -4.669  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.904  -4.115  -4.902  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.237  -3.739  -5.066  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.597  -2.394  -5.001  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.623  -1.421  -4.768  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.124   0.167  -2.262  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.372  -0.966  -1.225  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.846  -1.040  -1.127  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.453  -1.985  -0.362  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.938  -1.799  -0.401  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.884  -2.881   0.245  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.162  -2.351  -1.737  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.581  -3.180  -0.638  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.308  -2.303  -2.786  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.188  -3.408  -3.715  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.480  -4.675  -3.135  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.166  -0.507   0.168  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.389   0.920   0.477  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.088   0.907   1.716  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.240   1.746   1.701  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.861   1.839   0.389  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.711  -0.335   0.134  0.00  0.00           C+0
HETATM   45  H   UNK     0      -3.062  -1.262   4.070  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.519  -2.861   3.482  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.400  -1.436   2.912  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.776  -2.399   1.255  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.441  -2.039   2.348  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.560   0.784   3.228  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.931   0.260   2.876  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.425   3.162   3.636  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.074   2.374   3.209  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.346   5.259   3.900  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.214   4.458   3.517  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.667   5.858   2.570  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.703   3.787   1.093  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.408   3.000   2.494  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.750   2.725   0.472  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.301   1.195   1.163  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.923   0.942  -1.155  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.169   3.311  -1.594  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.551   2.283  -2.925  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.134   4.005  -2.854  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.131   1.878  -2.479  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.546   0.754  -3.788  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.061  -0.356  -2.528  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.683  -1.258  -4.662  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.016   0.481  -4.425  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.892  -3.461  -4.549  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.624  -5.165  -4.958  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.995  -4.497  -5.250  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.636  -2.102  -5.135  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.914  -0.373  -4.719  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.936   0.902  -2.229  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.317  -2.054  -1.393  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.405  -2.455   0.339  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.191  -0.766  -0.148  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.670  -2.902  -2.195  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.224  -3.332  -0.092  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.282  -2.421  -2.298  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.439  -4.657  -2.610  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.544  -5.408  -3.944  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.678  -4.989  -2.463  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.146  -1.210   0.945  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.103   1.246  -0.281  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.655   1.778   2.712  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.997   1.332   1.028  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.981   2.763   1.392  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.594   2.807  -0.051  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.203  -1.097  -0.473  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1   48   49                                             
CONECT    3    2    4   44                                                  
CONECT    4    5    3   50   51                                             
CONECT    5    9   43    4    6                                             
CONECT    6    5    7   52   53                                             
CONECT    7    6    8                                                       
CONECT    8    7   54   55   56                                             
CONECT    9    5   10   57   58                                             
CONECT   10   11    9   59   60                                             
CONECT   11   10   14   12   61                                             
CONECT   12   11   13                                                       
CONECT   13   12   62   63   64                                             
CONECT   14   43   15   11   44                                             
CONECT   15   14   28   16   65                                             
CONECT   16   17   15   66   67                                             
CONECT   17   18   16   36   68                                             
CONECT   18   28   17   19   69                                             
CONECT   19   20   18                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   27   23   20                                                  
CONECT   23   24   22   70                                                  
CONECT   24   23   25   71                                                  
CONECT   25   24   26   72                                                  
CONECT   26   25   27   73                                                  
CONECT   27   26   22   74                                                  
CONECT   28   29   15   18   75                                             
CONECT   29   28   39   34   30                                             
CONECT   30   29   31                                                       
CONECT   31   30   33   32                                                  
CONECT   32   31   76   77   78                                             
CONECT   33   31                                                            
CONECT   34   29   36   35   79                                             
CONECT   35   34   80                                                       
CONECT   36   17   34   37   81                                             
CONECT   37   38   36                                                       
CONECT   38   37   82   83   84                                             
CONECT   39   40   29   44   85                                             
CONECT   40   43   39   41   86                                             
CONECT   41   40   42                                                       
CONECT   42   41   87   88   89                                             
CONECT   43   14   40    5   90                                             
CONECT   44   39   14    3   91                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   38                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   42                                                            
CONECT   88   42                                                            
CONECT   89   42                                                            
CONECT   90   43                                                            
CONECT   91   44                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  194    0
END

RDKit          3D

91 97  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₇NO₉

Average Mass

613.7480 Da

Monoisotopic Mass

613.32508 Da

IUPAC Name

(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16R,17R,18R)-8-(acetyloxy)-11-ethyl-7-hydroxy-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 benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC([H])([H])[H])[C@@]2([H])C([H])([H])[C@]3([H])[C@]([H])([C@@]2([H])OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]1(OC(=O)C([H])([H])[H])[C@@]1([H])[C@]([H])(OC([H])([H])[H])[C@@]2([H])[C@]33[C@]1([H])N(C([H])([H])C([H])([H])[H])C([H])([H])[C@]2(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C34H47NO9/c1-7-35-16-32(17-39-3)14-13-22(40-4)33-21-15-20-25(43-31(38)19-11-9-8-10-12-19)23(21)34(44-18(2)36,30(37)26(20)41-5)24(29(33)35)27(42-6)28(32)33/h8-12,20-30,37H,7,13-17H2,1-6H3/t20-,21+,22+,23+,24-,25-,26+,27-,28+,29+,30-,32-,33-,34+/m0/s1

InChI Key

QKWSDRKVSSNPCU-PTPOBSGYSA-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	3.08	ALOGPS
logP	1.57	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.99	ChemAxon
pKa (Strongest Basic)	10.15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.99 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	159.09 m³·mol⁻¹	ChemAxon
Polarizability	65.85 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

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)-8beta-acetoxy-14alpha-benzoyloxy-N-ethyl-15alpha-hydroxy-1alpha+ (NP0036787)

MOL for NP0036787 ((-)-(A-b)-8beta-acetoxy-14alpha-benzoyloxy-N-ethyl-15alpha-hydroxy-1alpha+)

3D MOL for NP0036787 ((-)-(A-b)-8beta-acetoxy-14alpha-benzoyloxy-N-ethyl-15alpha-hydroxy-1alpha+)

3D SDF for NP0036787 ((-)-(A-b)-8beta-acetoxy-14alpha-benzoyloxy-N-ethyl-15alpha-hydroxy-1alpha+)

3D-SDF for NP0036787 ((-)-(A-b)-8beta-acetoxy-14alpha-benzoyloxy-N-ethyl-15alpha-hydroxy-1alpha+)

PDB for NP0036787 ((-)-(A-b)-8beta-acetoxy-14alpha-benzoyloxy-N-ethyl-15alpha-hydroxy-1alpha+)

3D PDB for NP0036787 ((-)-(A-b)-8beta-acetoxy-14alpha-benzoyloxy-N-ethyl-15alpha-hydroxy-1alpha+)

SMILES for NP0036787 ((-)-(A-b)-8beta-acetoxy-14alpha-benzoyloxy-N-ethyl-15alpha-hydroxy-1alpha+)

INCHI for NP0036787 ((-)-(A-b)-8beta-acetoxy-14alpha-benzoyloxy-N-ethyl-15alpha-hydroxy-1alpha+)

Structure for NP0036787 ((-)-(A-b)-8beta-acetoxy-14alpha-benzoyloxy-N-ethyl-15alpha-hydroxy-1alpha+)

3D Structure for NP0036787 ((-)-(A-b)-8beta-acetoxy-14alpha-benzoyloxy-N-ethyl-15alpha-hydroxy-1alpha+)