NP-MRD: Showing NP-Card for [(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-aminobenzoate (NP0316985)

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Record Information

Version

2.0

Created at

2022-09-11 16:33:15 UTC

Updated at

2022-09-11 16:33:15 UTC

NP-MRD ID

NP0316985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-aminobenzoate is found in Delphinium potaninii. Based on a literature review very few articles have been published on [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2S)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methyl 2-aminobenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112218332D          

 47 53  0  0  1  0            999 V2000
    6.8013    5.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    4.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795    3.9923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4367    4.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399    3.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827    2.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576    2.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181    1.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0379    1.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1448    2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637    1.6365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9773    1.1569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9743    0.3242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0365   -0.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    0.7035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1944    0.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7369    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753   -0.0259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5487   -0.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -0.4502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2902   -1.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1436    0.2261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4244   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -1.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9859   -2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9230   -3.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -3.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -3.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -3.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -1.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028    1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    1.7538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8340    2.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    3.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    1.1460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6967    0.6814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0817    1.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    2.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    1.0444    0.0000 C   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  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  6  0  0  0
 12 11  1  6  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 24 21  1  6  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 11  1  1  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 25 47  1  0  0  0  0
M  END

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
   -8.1239    2.9118   -2.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0555    2.7853   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790    1.4932   -1.4416 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.0912    2.4912    0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0853    0.6284   -1.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 59  1  0
 10 60  1  0
 11 61  1  1
 12 62  1  6
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  1
 18 67  1  0
 18 68  1  0
 18 69  1  0
 20 70  1  0
 21 71  1  6
 23 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  6
 43 92  1  1
 45 93  1  0
 45 94  1  0
 46 95  1  0
 46 96  1  0
 46 97  1  0
 47 98  1  0
 47 99  1  0
 26 76  1  0
 26 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  1
 41 89  1  0
 41 90  1  0
 41 91  1  0
M  END


  Mrv1652309112218332D          

 47 53  0  0  1  0            999 V2000
    6.8013    5.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    4.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795    3.9923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4367    4.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399    3.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827    2.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576    2.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181    1.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0379    1.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1448    2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637    1.6365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9773    1.1569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9743    0.3242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0365   -0.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    0.7035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1944    0.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7369    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753   -0.0259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5487   -0.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -0.4502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2902   -1.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1436    0.2261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4244   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -1.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -1.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859   -2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -3.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -3.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -3.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -3.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -1.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028    1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    1.7538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8340    2.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    3.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    1.1460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6967    0.6814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0817    1.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    2.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    1.0444    0.0000 C   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  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  6  0  0  0
 12 11  1  6  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 24 21  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 11  1  1  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@H]2[C@]33[C@@H]1N(CC)C[C@]2(COC(=O)C1=CC=CC=C1N)CC[C@@H]3OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H52N2O9/c1-7-19(3)30(39)47-27-21-15-22-26(27)34(41,16-24(21)43-4)36(42)29(45-6)28-33(18-46-31(40)20-11-9-10-12-23(20)37)14-13-25(44-5)35(22,28)32(36)38(8-2)17-33/h9-12,19,21-22,24-29,32,41-42H,7-8,13-18,37H2,1-6H3/t19-,21+,22+,24-,25-,26+,27-,28+,29-,32?,33-,34+,35-,36+/m0/s1

> <INCHI_KEY>
PTCGTOJPHUAXFR-NOOKPJHCSA-N

> <FORMULA>
C36H52N2O9

> <MOLECULAR_WEIGHT>
656.817

> <EXACT_MASS>
656.367281262

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.15588501102391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2S)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-aminobenzoate

> <JCHEM_LOGP>
2.3674534686666657

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.993415804594925

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.220418539429803

> <JCHEM_PKA_STRONGEST_BASIC>
9.696442050812246

> <JCHEM_POLAR_SURFACE_AREA>
150.01000000000002

> <JCHEM_REFRACTIVITY>
173.04009999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2S)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-aminobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      12.696   9.854   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.809   8.318   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.535   7.452   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.148   8.122   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.648   5.916   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.034   5.246   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.374   5.051   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.487   3.515   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.271   2.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.604   4.049   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.146   3.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.291   2.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.285   0.605   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.401  -0.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.802   0.198   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.918   1.313   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.430   1.016   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.442   2.177   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.794  -0.048   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.491  -1.422   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.431  -0.840   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.142  -2.353   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.687  -2.859   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.477   0.372   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   0.422   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.526  -1.026   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.533  -2.204   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.058  -3.652   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.574  -3.922   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.066  -4.830   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.590  -6.278   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.598  -7.456   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.081  -7.186   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.557  -5.738   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.549  -4.560   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.025  -3.112   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.842   1.471   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.365   2.967   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.938   3.274   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.290   4.773   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.168   5.828   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.417   2.139   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.900   1.272   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       5.753   2.706   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       6.087   4.210   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.556   4.672   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.218   1.950   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   42                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15   19                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   13   20   21   43                                             
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   42                                                  
CONECT   25   24   26   37   47                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37   25   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   11   24   43                                             
CONECT   43   42   19   44                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   25                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Value	Source
[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-Ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2S)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methyl 2-aminobenzoic acid	Generator

Chemical Formula

C₃₆H₅₂N₂O₉

Average Mass

656.8170 Da

Monoisotopic Mass

656.36728 Da

IUPAC Name

[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2S)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-aminobenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@H]2[C@]33[C@@H]1N(CC)C[C@]2(COC(=O)C1=CC=CC=C1N)CC[C@@H]3OC

InChI Identifier

InChI=1S/C36H52N2O9/c1-7-19(3)30(39)47-27-21-15-22-26(27)34(41,16-24(21)43-4)36(42)29(45-6)28-33(18-46-31(40)20-11-9-10-12-23(20)37)14-13-25(44-5)35(22,28)32(36)38(8-2)17-33/h9-12,19,21-22,24-29,32,41-42H,7-8,13-18,37H2,1-6H3/t19-,21+,22+,24-,25-,26+,27-,28+,29-,32?,33-,34+,35-,36+/m0/s1

InChI Key

PTCGTOJPHUAXFR-NOOKPJHCSA-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
Delphinium potaninii	LOTUS Database	35616633

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	2.37	ChemAxon
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	9.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	150.01 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	173.04 m³·mol⁻¹	ChemAxon
Polarizability	72.16 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10187248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21577036

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-aminobenzoate (NP0316985)

MOL for NP0316985 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-aminobenzoate)

3D MOL for NP0316985 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-aminobenzoate)

3D SDF for NP0316985 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-aminobenzoate)

3D-SDF for NP0316985 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-aminobenzoate)

PDB for NP0316985 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-aminobenzoate)

3D PDB for NP0316985 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-aminobenzoate)

SMILES for NP0316985 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-aminobenzoate)

INCHI for NP0316985 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-aminobenzoate)

Structure for NP0316985 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-aminobenzoate)

3D Structure for NP0316985 ([(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-{[(2s)-2-methylbutanoyl]oxy}-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-aminobenzoate)