NP-MRD: Showing NP-Card for {11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (NP0238753)

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Record Information

Version

2.0

Created at

2022-09-06 22:11:48 UTC

Updated at

2022-09-06 22:11:49 UTC

NP-MRD ID

NP0238753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

Description

{11-Formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. {11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is found in Delphinium potaninii. {11-Formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502172D          

 49 56  0  0  0  0            999 V2000
    5.9655    2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4453    2.2492    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
    3.2489    3.2022    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
    4.5328    0.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -0.1429    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
   -0.1342    0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -0.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918   -0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    0.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758   -1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -1.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   -0.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1693    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159    1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7573   -0.4741    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
    0.3847    3.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    3.9833    0.0000 O   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
    2.1884    3.4191    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
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   -0.5663    2.9232    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
    2.2042   -0.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -1.1482    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
  8 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 38 41  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 14 47  1  0  0  0  0
 18 47  1  0  0  0  0
 15 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

 95102  0  0  0  0  0  0  0  0999 V2000
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   -1.5648    0.6607   -3.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3687   -0.5191    3.7665 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6015    0.6905    4.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   -0.3787    2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 17  1  0
 40 43  1  0
  6 31  1  0
 30 45  1  0
 30  3  1  6
 49 93  1  0
 49 94  1  0
 49 95  1  0
 47 92  1  1
 43 87  1  1
 44 88  1  0
 44 89  1  0
 45 90  1  6
 46 91  1  6
 38 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  1
 42 84  1  0
 42 85  1  0
 42 86  1  0
 36 79  1  0
 32 75  1  1
 34 76  1  0
 34 77  1  0
 34 78  1  0
 31 74  1  1
 29 73  1  6
 25 70  1  0
 25 71  1  0
  7 58  1  0
  7 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  1
 22 67  1  0
 22 68  1  0
 22 69  1  0
  5 56  1  0
  5 57  1  0
  4 54  1  0
  4 55  1  0
  3 53  1  6
  1 50  1  0
  1 51  1  0
  1 52  1  0
 27 72  1  0
M  END


  Mrv1533004261502172D          

 49 56  0  0  0  0            999 V2000
    5.9655    2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4453    2.2492    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
    3.2489    3.2022    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
    4.5328    0.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -0.1429    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
   -0.1342    0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -0.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918   -0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    0.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758   -1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -1.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   -0.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    1.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159    1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144   -0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573   -0.4741    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
    0.3847    3.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    3.9833    0.0000 O   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
    2.1884    3.4191    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
    0.3002    2.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663    2.9232    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
    2.2042   -0.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -1.1482    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
  8 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 38 41  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 14 47  1  0  0  0  0
 18 47  1  0  0  0  0
 15 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C2CC3C1C(O)(CC2OC)C1(O)C(OC)C2C33C1N(CC2(COC(=O)C1=CC=CC=C1N1C(=O)CC(C)C1=O)CCC3OC)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H46N2O11/c1-18-12-25(40)38(30(18)41)22-9-7-6-8-19(22)31(42)49-16-33-11-10-24(46-3)35-21-13-20-23(45-2)14-34(43,26(21)27(20)47-4)36(44,29(48-5)28(33)35)32(35)37(15-33)17-39/h6-9,17-18,20-21,23-24,26-29,32,43-44H,10-16H2,1-5H3

> <INCHI_KEY>
OZQBBQXPYSZCGZ-UHFFFAOYSA-N

> <FORMULA>
C36H46N2O11

> <MOLECULAR_WEIGHT>
682.767

> <EXACT_MASS>
682.310160309

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.94478815830253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
-0.660419183666668

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.991178762136034

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.187849841971138

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2500745416746434

> <JCHEM_POLAR_SURFACE_AREA>
161.36999999999998

> <JCHEM_REFRACTIVITY>
170.64129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      11.136   5.432   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.165   4.198   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       6.065   5.977   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       8.461   0.306   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.961  -0.267   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.192   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.649   0.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.183   1.868   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.645   2.606   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.918   1.031   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.884  -0.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.390   0.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.985   1.881   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.251   0.821   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.395  -0.238   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.971  -0.205   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.011   0.978   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.684  -1.603   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.941  -2.952   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.739  -4.269   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.278  -4.238   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.021  -2.888   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.223  -1.571   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -5.966  -0.222   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -5.310   1.172   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.921   2.135   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.433   2.226   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.783   1.484   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.176   2.139   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.494  -0.029   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.880  -0.885   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.365   3.341   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       1.449   4.628   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       0.718   6.365   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.550   7.436   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.007   4.453   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.101   4.766   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.085   6.382   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.199   4.135   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.560   5.061   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.057   5.457   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.344   2.480   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.115  -0.687   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.981  -2.143   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   42                                             
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8    3   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15   41   47                                             
CONECT   15   14   16   48                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   37   47                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   29   36                                                  
CONECT   36   35                                                            
CONECT   37   18   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   14   42                                                  
CONECT   42   41    5   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   14   18                                                  
CONECT   48   15   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₆H₄₆N₂O₁₁

Average Mass

682.7670 Da

Monoisotopic Mass

682.31016 Da

IUPAC Name

{11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

Traditional Name

{11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

CAS Registry Number

Not Available

SMILES

COC1C2CC3C1C(O)(CC2OC)C1(O)C(OC)C2C33C1N(CC2(COC(=O)C1=CC=CC=C1N1C(=O)CC(C)C1=O)CCC3OC)C=O

InChI Identifier

InChI=1S/C36H46N2O11/c1-18-12-25(40)38(30(18)41)22-9-7-6-8-19(22)31(42)49-16-33-11-10-24(46-3)35-21-13-20-23(45-2)14-34(43,26(21)27(20)47-4)36(44,29(48-5)28(33)35)32(35)37(15-33)17-39/h6-9,17-18,20-21,23-24,26-29,32,43-44H,10-16H2,1-5H3

InChI Key

OZQBBQXPYSZCGZ-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 potaninii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.29	ALOGPS
logP	-0.66	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-0.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	161.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	170.64 m³·mol⁻¹	ChemAxon
Polarizability	71.94 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (NP0238753)

MOL for NP0238753 ({11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D MOL for NP0238753 ({11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D SDF for NP0238753 ({11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D-SDF for NP0238753 ({11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

PDB for NP0238753 ({11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D PDB for NP0238753 ({11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

SMILES for NP0238753 ({11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

INCHI for NP0238753 ({11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

Structure for NP0238753 ({11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D Structure for NP0238753 ({11-formyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)