NP-MRD: Showing NP-Card for {8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (NP0209461)

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Record Information

Version

2.0

Created at

2022-09-05 06:52:46 UTC

Updated at

2022-09-05 06:52:46 UTC

NP-MRD ID

NP0209461

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

Description

{8,9-Dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. {8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is found in Delphinium pentagynum. {8,9-Dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514402D          

 51 58  0  0  0  0            999 V2000
    5.8188    3.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592    2.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    3.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525    0.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    0.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904   -1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163   -1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0100   -2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349   -2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5932   -0.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1953    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0833    3.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    3.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    3.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -0.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044   -1.2183    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 22 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 18 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 18 49  1  0  0  0  0
 22 49  1  0  0  0  0
 19 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

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 15 16  1  0
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 11  7  1  0
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  5  6  1  1
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  5 46  1  0
 46 47  1  1
 46 45  1  0
 45 44  1  0
 44 43  2  0
 43 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
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 22 19  1  0
 19 20  1  0
 20 21  1  0
 46 48  1  0
 34 29  1  0
 41 35  1  0
 24 51  1  0
 45 18  1  0
 18 19  1  6
  7  8  1  0
  3 10  1  0
 50 96  1  0
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 50 98  1  0
 48 95  1  6
 51 99  1  6
  8 60  1  6
  9 61  1  0
  9 62  1  0
 10 63  1  6
 11 64  1  6
 15 65  1  0
 16 66  1  0
 16 67  1  0
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 17 69  1  0
 17 70  1  0
 17 71  1  0
  7 59  1  1
  6 58  1  0
  4 56  1  0
  4 57  1  0
  3 55  1  1
  1 52  1  0
  1 53  1  0
  1 54  1  0
 47 94  1  0
 45 93  1  6
 43 92  1  0
 25 80  1  0
 25 81  1  0
 30 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  6
 40 89  1  0
 40 90  1  0
 40 91  1  0
 23 78  1  0
 23 79  1  0
 22 76  1  0
 22 77  1  0
 19 72  1  6
 21 73  1  0
 21 74  1  0
 21 75  1  0
M  END


  Mrv1533004171514402D          

 51 58  0  0  0  0            999 V2000
    5.8188    3.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592    2.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    3.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525    0.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    0.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904   -1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163   -1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633    0.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859   -1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349   -2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5932   -0.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    2.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    3.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    3.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    3.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -0.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044   -1.2183    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 22 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 18 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 18 49  1  0  0  0  0
 22 49  1  0  0  0  0
 19 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C2C34C5CC6C(OC(=O)C(C)C)C5C(O)(CC6OC)C1(O)C3N=CC2(COC(=O)C1=CC=CC=C1N1C(=O)CC(C)C1=O)CCC4OC

> <INCHI_IDENTIFIER>
InChI=1S/C38H48N2O11/c1-18(2)32(43)51-28-21-14-22-27(28)36(45,15-24(21)47-4)38(46)30(49-6)29-35(12-11-25(48-5)37(22,29)34(38)39-16-35)17-50-33(44)20-9-7-8-10-23(20)40-26(41)13-19(3)31(40)42/h7-10,16,18-19,21-22,24-25,27-30,34,45-46H,11-15,17H2,1-6H3

> <INCHI_KEY>
INAJTNNYZLKVBQ-UHFFFAOYSA-N

> <FORMULA>
C38H48N2O11

> <MOLECULAR_WEIGHT>
708.805

> <EXACT_MASS>
708.325810374

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.70112349484347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.0443447666666656

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.956348851325554

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.98416423770452

> <JCHEM_PKA_STRONGEST_BASIC>
4.983868063500882

> <JCHEM_POLAR_SURFACE_AREA>
170.48999999999998

> <JCHEM_REFRACTIVITY>
178.70639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      10.862   5.607   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.190   4.165   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.624   3.706   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.423   4.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.869   4.366   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.985   5.991   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.052   2.871   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.303   1.578   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.498   0.324   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.922  -0.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.180   0.554   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.062  -1.868   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.460  -2.513   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.804  -2.756   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.192   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.649   0.804   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.183   1.868   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.645   2.606   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.918   1.031   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.884  -0.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.390   0.338   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.985   1.881   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.546   1.180   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.377  -0.205   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.917  -0.180   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.665   1.166   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.708  -1.501   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.960  -2.847   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.752  -4.168   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.292  -4.143   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.040  -2.797   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.248  -1.476   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -5.996  -0.130   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -7.525   0.056   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.574  -1.071   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.821   1.567   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.474   2.316   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.288   3.844   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.347   1.267   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.001   2.015   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.365   3.341   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       1.449   4.628   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       3.007   4.453   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.101   4.766   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.889   6.387   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.199   4.135   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.455   5.767   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.359   7.450   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.344   2.480   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.212  -0.698   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.675  -2.274   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   44                                             
CONECT    6    5                                                            
CONECT    7    5    8   17                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    8    3   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    7   18                                                  
CONECT   18   17   19   43   49                                             
CONECT   19   18   20   50                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   41   49                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   33   40                                                  
CONECT   40   39                                                            
CONECT   41   22   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   18   44                                                  
CONECT   44   43    5   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   18   22                                                  
CONECT   50   19   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Value	Source
{8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoic acid	Generator
{8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoic acid	Generator

Chemical Formula

C₃₈H₄₈N₂O₁₁

Average Mass

708.8050 Da

Monoisotopic Mass

708.32581 Da

IUPAC Name

{8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

Traditional Name

{8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

CAS Registry Number

Not Available

SMILES

COC1C2C34C5CC6C(OC(=O)C(C)C)C5C(O)(CC6OC)C1(O)C3N=CC2(COC(=O)C1=CC=CC=C1N1C(=O)CC(C)C1=O)CCC4OC

InChI Identifier

InChI=1S/C38H48N2O11/c1-18(2)32(43)51-28-21-14-22-27(28)36(45,15-24(21)47-4)38(46)30(49-6)29-35(12-11-25(48-5)37(22,29)34(38)39-16-35)17-50-33(44)20-9-7-8-10-23(20)40-26(41)13-19(3)31(40)42/h7-10,16,18-19,21-22,24-25,27-30,34,45-46H,11-15,17H2,1-6H3

InChI Key

INAJTNNYZLKVBQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Delphinium pentagynum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
1-phenylpyrrolidine
Benzoate ester
Benzoyl
Azepine
Tetrahydropyridine
Carboxylic acid imide, n-substituted
Pyrrolidone
2-pyrrolidone
Dicarboxylic acid or derivatives
Pyrrole
Pyrrolidine
Carboxylic acid imide
Dicarboximide
Tertiary alcohol
Cyclic alcohol
1,2-diol
Lactam
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Dialkyl ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Imine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.67	ALOGPS
logP	1.04	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	4.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	170.49 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	178.71 m³·mol⁻¹	ChemAxon
Polarizability	74.7 Å³	ChemAxon
Number of Rings	8	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85435551

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (NP0209461)

MOL for NP0209461 ({8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D MOL for NP0209461 ({8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D SDF for NP0209461 ({8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D-SDF for NP0209461 ({8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

PDB for NP0209461 ({8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D PDB for NP0209461 ({8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

SMILES for NP0209461 ({8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

INCHI for NP0209461 ({8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

Structure for NP0209461 ({8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D Structure for NP0209461 ({8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)