NP-MRD: Showing NP-Card for n-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid (NP0210811)

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Record Information

Version

2.0

Created at

2022-09-05 08:47:41 UTC

Updated at

2022-09-05 08:47:41 UTC

NP-MRD ID

NP0210811

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid

Description

N-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. n-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid is found in Consolida ajacis. N-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171502172D          

 47 53  0  0  0  0            999 V2000
    0.7436   -3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    1.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    1.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789    3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595    3.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    3.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900    3.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    4.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374    1.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4304   -2.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271    0.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1174    0.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5027   -1.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -1.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7907   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861   -1.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0557   -2.0277    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  5 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
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 22 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  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
  5 44  1  0  0  0  0
 25 44  1  0  0  0  0
 39 45  1  0  0  0  0
  3 45  1  0  0  0  0
 25 45  1  0  0  0  0
 29 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

 95101  0  0  0  0  0  0  0  0999 V2000
    0.8522    0.2650    4.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    1.1456    3.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    0.4354    1.7953 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    0.2314    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -0.2460   -0.3289 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0730   -1.4123   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7815   -1.4323    2.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3945    1.7494   -1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    1.8140   -0.6986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6734    2.7190   -1.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629    3.8874   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189    0.4932   -0.3117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3044    0.3887    1.1983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8157   -0.9940    1.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
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 18 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  1
 24 70  1  0
 24 71  1  0
 24 72  1  0
 41 90  1  6
 40 88  1  0
 40 89  1  0
 39 87  1  6
 43 92  1  6
 46 93  1  0
 46 94  1  0
 46 95  1  0
 42 91  1  6
 34 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  1
 38 84  1  0
 38 85  1  0
 38 86  1  0
 28 74  1  0
 29 75  1  6
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  6
 26 73  1  1
M  END


  Mrv1533004171502172D          

 47 53  0  0  0  0            999 V2000
    0.7436   -3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    1.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    1.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789    3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595    3.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    3.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900    3.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    4.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374    1.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304   -2.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271    0.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750    0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    0.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -2.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027   -1.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -1.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861   -1.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0557   -2.0277    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  5 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
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
  5 44  1  0  0  0  0
 25 44  1  0  0  0  0
 39 45  1  0  0  0  0
  3 45  1  0  0  0  0
 25 45  1  0  0  0  0
 29 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210811

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(COC(=O)C3=CC=CC=C3NC(C)=O)CCC(OC)C34C5CC6C(OC(C)=O)C5C(O)(CC6OC)C(O)(C(OC)C23)C14

> <INCHI_IDENTIFIER>
InChI=1S/C35H48N2O10/c1-7-37-16-32(17-46-30(40)20-10-8-9-11-23(20)36-18(2)38)13-12-25(44-5)34-22-14-21-24(43-4)15-33(41,26(22)27(21)47-19(3)39)35(42,31(34)37)29(45-6)28(32)34/h8-11,21-22,24-29,31,41-42H,7,12-17H2,1-6H3,(H,36,38)

> <INCHI_KEY>
QFEWDYKEKVVRHZ-UHFFFAOYSA-N

> <FORMULA>
C35H48N2O10

> <MOLECULAR_WEIGHT>
656.773

> <EXACT_MASS>
656.330895754

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
70.02767973028035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-acetamidobenzoate

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
0.7459989996666635

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.698522149004841

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.052203307594548

> <JCHEM_PKA_STRONGEST_BASIC>
9.66661019490535

> <JCHEM_POLAR_SURFACE_AREA>
153.08999999999997

> <JCHEM_REFRACTIVITY>
169.4003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-acetamidobenzoate

> <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       1.388  -6.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.887  -4.601   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.770  -2.925   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.723  -1.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.397  -0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.075   0.660   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.912   2.030   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.176   3.383   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.364   3.421   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.978   4.697   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.518   4.659   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.321   5.973   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.584   7.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.044   7.364   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.242   6.049   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.298   6.088   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.035   7.440   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.574   7.478   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.232   8.754   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.923   2.300   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.549   3.910   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.403  -4.384   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.824   1.258   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.407   1.569   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.419   0.409   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.906   3.026   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.414  -4.794   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.938  -3.441   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.712  -3.500   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.427  -2.395   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.304  -3.785   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   20   44                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   44   45                                             
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   46                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33   39                                             
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33   28   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   31   40   41   45                                             
CONECT   40   39                                                            
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41    5   25                                                  
CONECT   45   39    3   25                                                  
CONECT   46   29   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Value	Source
N-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidate	Generator
N-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidate	Generator

Chemical Formula

C₃₅H₄₈N₂O₁₀

Average Mass

656.7730 Da

Monoisotopic Mass

656.33090 Da

IUPAC Name

[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-acetamidobenzoate

Traditional Name

[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-acetamidobenzoate

CAS Registry Number

Not Available

SMILES

CCN1CC2(COC(=O)C3=CC=CC=C3NC(C)=O)CCC(OC)C34C5CC6C(OC(C)=O)C5C(O)(CC6OC)C(O)(C(OC)C23)C14

InChI Identifier

InChI=1S/C35H48N2O10/c1-7-37-16-32(17-46-30(40)20-10-8-9-11-23(20)36-18(2)38)13-12-25(44-5)34-22-14-21-24(43-4)15-33(41,26(22)27(21)47-19(3)39)35(42,31(34)37)29(45-6)28(32)34/h8-11,21-22,24-29,31,41-42H,7,12-17H2,1-6H3,(H,36,38)

InChI Key

QFEWDYKEKVVRHZ-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
Consolida ajacis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Quinolidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Benzoyl
Azepane
Dicarboxylic acid or derivatives
Benzenoid
Piperidine
Monocyclic benzene moiety
Cyclic alcohol
Tertiary alcohol
Amino acid or derivatives
1,2-diol
1,2-aminoalcohol
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Dialkyl ether
Ether
Alcohol
Organic oxygen compound
Carbonyl group
Amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen 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	1.98	ALOGPS
logP	0.75	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.09 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	169.4 m³·mol⁻¹	ChemAxon
Polarizability	70.03 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

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

14312980

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid (NP0210811)

MOL for NP0210811 (n-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

3D MOL for NP0210811 (n-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

3D SDF for NP0210811 (n-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

3D-SDF for NP0210811 (n-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

PDB for NP0210811 (n-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

3D PDB for NP0210811 (n-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

SMILES for NP0210811 (n-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

INCHI for NP0210811 (n-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

Structure for NP0210811 (n-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

3D Structure for NP0210811 (n-[2-({[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)