NP-MRD: Showing NP-Card for 14-acetoxygelselegine (NP0032128)

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Record Information

Version

2.0

Created at

2021-06-19 23:01:07 UTC

Updated at

2021-06-30 00:01:08 UTC

NP-MRD ID

NP0032128

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-acetoxygelselegine

Provided By

JEOL Database JEOL Logo

Description

(1'S,3S,4'S,6'R,7'R,8'S,11'R)-6'-ethyl-6'-(hydroxymethyl)-1-methoxy-2-oxo-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0⁴,⁸]Undecane]-11'-yl acetate belongs to the class of organic compounds known as gelsemium alkaloids. These are alkaloids with a structure that is based on the tetracyclic gelsemium skeleton. These alkaloids contain an oxindole function and a cage-like, hydroaromatic residue which is believed to arise from an intermediate related to anhydrovobasinediol by formation of a 6,20 bond and rearrangement to an oxindole. The major alkaloids in this group are related to Gelsemine; however, a smaller group, characterized by Gelsedine, lack the 6,20 bond, and have also lost C-21. 14-acetoxygelselegine is found in Gelsemium elegans. 14-acetoxygelselegine was first documented in 2006 (Kitajima, M., et al.). Based on a literature review very few articles have been published on (1'S,3S,4'S,6'R,7'R,8'S,11'R)-6'-ethyl-6'-(hydroxymethyl)-1-methoxy-2-oxo-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0⁴,⁸]Undecane]-11'-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101013D          

 58 62  0  0  0  0            999 V2000
   -0.9645   -2.2588    3.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -1.1135    2.8402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1003   -1.5412    1.3464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3895   -2.3799    1.0407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5589   -1.5912    1.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -0.3443    0.4618 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4215   -0.6647   -0.7881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6495    0.3736   -1.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9018    0.3928   -0.2504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6981    1.3847    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644    1.3604    1.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    2.2814    0.8918 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    3.3885    1.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414    2.9637    2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    2.1738   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574    2.9768   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    2.6493   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    1.5396   -2.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893    0.7423   -2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    1.0757   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -0.9874    0.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5633   -1.9016   -0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -2.4565   -1.3700 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0936   -2.1052   -0.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1851   -2.2687    0.8791 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5235   -1.6701    1.3825 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2755   -2.8123    1.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725   -2.5276    2.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477   -3.7902    3.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -1.4069    3.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -1.8640    4.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -2.9761    3.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -2.7940    3.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -0.3628    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -0.6103    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -3.2740    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -2.7180    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -0.7140    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    0.4538    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -0.6488   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.1849   -2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    1.3710   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    2.4970    2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    2.2692    3.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    3.8455    3.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    3.8312   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    3.2557   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    1.2964   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -0.1206   -2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -0.8538    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -3.5442   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6732   -2.7809   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2248   -4.4454    3.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410   -3.5485    3.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -4.2894    2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9 21  1  0  0  0  0
  9  8  1  0  0  0  0
 21 26  1  0  0  0  0
  8  7  1  0  0  0  0
 20 15  2  0  0  0  0
 15 12  1  0  0  0  0
 12 10  1  0  0  0  0
  9 20  1  0  0  0  0
 21 22  1  0  0  0  0
 15 16  1  0  0  0  0
 24 23  1  0  0  0  0
 16 17  2  0  0  0  0
 23 22  1  0  0  0  0
 17 18  1  0  0  0  0
 21 50  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 24  7  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
  3  2  1  1  0  0  0
 26 27  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
  7 40  1  6  0  0  0
 28 30  2  0  0  0  0
 25  3  1  0  0  0  0
 28 29  1  0  0  0  0
  3  6  1  0  0  0  0
 24 53  1  6  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  1  0  0  0
 25 54  1  6  0  0  0
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  2 34  1  0  0  0  0
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  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
M  END

     RDKit          3D

 58 62  0  0  0  0  0  0  0  0999 V2000
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   -1.1393   -1.1135    2.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -1.5412    1.3464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3895   -2.3799    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -1.5912    1.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -0.3443    0.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -0.6647   -0.7881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6495    0.3736   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.3928   -0.2504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6981    1.3847    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644    1.3604    1.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    2.2814    0.8918 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    3.3885    1.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414    2.9637    2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    2.1738   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574    2.9768   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    2.6493   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    1.5396   -2.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0675    1.0757   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5235   -1.6701    1.3825 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.1614   -0.6488   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101013D          

 58 62  0  0  0  0            999 V2000
   -0.9645   -2.2588    3.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -1.1135    2.8402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1003   -1.5412    1.3464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3895   -2.3799    1.0407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5589   -1.5912    1.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -0.3443    0.4618 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4215   -0.6647   -0.7881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6495    0.3736   -1.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9018    0.3928   -0.2504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6981    1.3847    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644    1.3604    1.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    2.2814    0.8918 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    3.3885    1.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414    2.9637    2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    2.1738   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574    2.9768   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    2.6493   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    1.5396   -2.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0675    1.0757   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -0.9874    0.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5633   -1.9016   -0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -2.4565   -1.3700 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0936   -2.1052   -0.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2725   -2.5276    2.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477   -3.7902    3.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -1.4069    3.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -1.8640    4.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -2.9761    3.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3769   -0.3628    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -0.6103    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1614   -0.6488   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4166    2.4970    2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8805    3.8312   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    3.2557   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    1.2964   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -0.1206   -2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -0.8538    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -3.5442   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -2.1673   -2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -2.7809   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -3.3329    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -0.9929    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -4.4454    3.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410   -3.5485    3.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -4.2894    2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9 21  1  0  0  0  0
  9  8  1  0  0  0  0
 21 26  1  0  0  0  0
  8  7  1  0  0  0  0
 20 15  2  0  0  0  0
 15 12  1  0  0  0  0
 12 10  1  0  0  0  0
  9 20  1  0  0  0  0
 21 22  1  0  0  0  0
 15 16  1  0  0  0  0
 24 23  1  0  0  0  0
 16 17  2  0  0  0  0
 23 22  1  0  0  0  0
 17 18  1  0  0  0  0
 21 50  1  1  0  0  0
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 24  7  1  0  0  0  0
 12 13  1  0  0  0  0
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 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
  3  2  1  1  0  0  0
 26 27  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
  7 40  1  6  0  0  0
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 25  3  1  0  0  0  0
 28 29  1  0  0  0  0
  3  6  1  0  0  0  0
 24 53  1  6  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  1  0  0  0
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  6 39  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
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 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 16 46  1  0  0  0  0
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 29 56  1  0  0  0  0
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 29 58  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(N([H])[C@@]2([H])C([H])([H])[C@@]3(C(=O)N(OC([H])([H])[H])C4=C3C([H])=C([H])C([H])=C4[H])[C@]3([H])OC([H])([H])[C@@]2([H])[C@@]1([H])[C@@]3([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O6/c1-4-21(11-25)17-13-10-29-19(18(17)30-12(2)26)22(9-15(13)23-21)14-7-5-6-8-16(14)24(28-3)20(22)27/h5-8,13,15,17-19,23,25H,4,9-11H2,1-3H3/t13-,15+,17+,18-,19-,21+,22+/m1/s1

> <INCHI_KEY>
VQXULUHGFUBIAD-LREKVZAZSA-N

> <FORMULA>
C22H28N2O6

> <MOLECULAR_WEIGHT>
416.474

> <EXACT_MASS>
416.19473663

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.87855270205783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,3S,4'S,6'R,7'R,8'S,11'R)-6'-ethyl-6'-(hydroxymethyl)-1-methoxy-2-oxo-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecane]-11'-yl acetate

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.36790596500000106

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.764608648932661

> <JCHEM_PKA_STRONGEST_BASIC>
10.674710712444602

> <JCHEM_POLAR_SURFACE_AREA>
97.33000000000001

> <JCHEM_REFRACTIVITY>
105.8147

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,3S,4'S,6'R,7'R,8'S,11'R)-6'-ethyl-6'-(hydroxymethyl)-1-methoxy-2-oxo-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecane]-11'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 62  0  0  0  0  0  0  0  0999 V2000
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   -0.4215   -0.6647   -0.7881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6495    0.3736   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.3928   -0.2504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6981    1.3847    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644    1.3604    1.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4414    2.9637    2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    2.1738   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574    2.9768   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    2.6493   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    1.5396   -2.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893    0.7423   -2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    1.0757   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -0.9874    0.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5633   -1.9016   -0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -2.4565   -1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -2.1052   -0.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1851   -2.2687    0.8791 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5235   -1.6701    1.3825 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2755   -2.8123    1.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725   -2.5276    2.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477   -3.7902    3.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -1.4069    3.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7873   -2.9761    3.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3769   -0.3628    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -0.6103    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1614   -0.6488   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1869    1.3710   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    2.4970    2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    2.2692    3.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    3.8455    3.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    3.8312   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    3.2557   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    1.2964   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -0.1206   -2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -0.8538    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -3.5442   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -2.1673   -2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -2.7809   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -3.3329    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -0.9929    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -4.4454    3.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410   -3.5485    3.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -4.2894    2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  9 21  1  0
  9  8  1  0
 21 26  1  0
  8  7  1  0
 20 15  2  0
 15 12  1  0
 12 10  1  0
  9 20  1  0
 21 22  1  0
 15 16  1  0
 24 23  1  0
 16 17  2  0
 23 22  1  0
 17 18  1  0
 21 50  1  1
 18 19  2  0
 19 20  1  0
 24  7  1  0
 12 13  1  0
 25 26  1  0
 10 11  2  0
 13 14  1  0
  3  2  1  1
 26 27  1  0
 24 25  1  0
 27 28  1  0
  7 40  1  6
 28 30  2  0
 25  3  1  0
 28 29  1  0
  3  6  1  0
 24 53  1  6
  3  4  1  0
  6  7  1  0
  4  5  1  0
  9 10  1  1
 25 54  1  6
  6 39  1  0
  8 41  1  0
  8 42  1  0
 26 55  1  1
 23 51  1  0
 23 52  1  0
  2 34  1  0
  2 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.965  -2.259   3.832  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.139  -1.113   2.840  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.100  -1.541   1.346  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.389  -2.380   1.041  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.559  -1.591   1.266  0.00  0.00           O+0
HETATM    6  N   UNK     0      -1.148  -0.344   0.462  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.422  -0.665  -0.788  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.650   0.374  -1.147  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.902   0.393  -0.250  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.698   1.385   0.933  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.764   1.360   1.722  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.741   2.281   0.892  0.00  0.00           N+0
HETATM   13  O   UNK     0       2.861   3.389   1.735  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.441   2.964   2.967  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.514   2.174  -0.250  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.557   2.977  -0.667  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.180   2.649  -1.872  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.751   1.540  -2.621  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.689   0.742  -2.181  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.067   1.076  -0.987  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.376  -0.987   0.275  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.563  -1.902  -0.822  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.378  -2.457  -1.370  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.094  -2.105  -0.638  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.185  -2.269   0.879  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.524  -1.670   1.383  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.276  -2.812   1.896  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.272  -2.528   2.778  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.948  -3.790   3.216  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.579  -1.407   3.160  0.00  0.00           O+0
HETATM   31  H   UNK     0      -0.950  -1.864   4.854  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.787  -2.976   3.773  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.025  -2.794   3.671  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.377  -0.363   3.063  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.089  -0.610   3.062  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.449  -3.274   1.668  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.447  -2.718   0.003  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.329  -0.714   0.896  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.716   0.454   0.950  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.161  -0.649  -1.599  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.939   0.185  -2.189  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.187   1.371  -1.166  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.417   2.497   2.794  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.776   2.269   3.489  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.585   3.845   3.597  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.880   3.831  -0.082  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.007   3.256  -2.235  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.255   1.296  -3.554  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.377  -0.121  -2.761  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.386  -0.854   0.682  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.514  -3.544  -1.358  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.319  -2.167  -2.425  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.673  -2.781  -1.037  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.123  -3.333   1.142  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.376  -0.993   2.222  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.225  -4.445   3.708  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.741  -3.549   3.929  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.395  -4.289   2.353  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   34   35                                             
CONECT    3    2   25    6    4                                             
CONECT    4    3    5   36   37                                             
CONECT    5    4   38                                                       
CONECT    6    3    7   39                                                  
CONECT    7    8   24   40    6                                             
CONECT    8    9    7   41   42                                             
CONECT    9   21    8   20   10                                             
CONECT   10   12   11    9                                                  
CONECT   11   10                                                            
CONECT   12   15   10   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   43   44   45                                             
CONECT   15   20   12   16                                                  
CONECT   16   15   17   46                                                  
CONECT   17   16   18   47                                                  
CONECT   18   17   19   48                                                  
CONECT   19   18   20   49                                                  
CONECT   20   15    9   19                                                  
CONECT   21    9   26   22   50                                             
CONECT   22   21   23                                                       
CONECT   23   24   22   51   52                                             
CONECT   24   23    7   25   53                                             
CONECT   25   26   24    3   54                                             
CONECT   26   21   25   27   55                                             
CONECT   27   26   28                                                       
CONECT   28   27   30   29                                                  
CONECT   29   28   56   57   58                                             
CONECT   30   28                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   21                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   29                                                            
CONECT   57   29                                                            
CONECT   58   29                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

RDKit          3D

58 62  0  0  0  0  0  0  0  0999 V2000
   -0.9645   -2.2588    3.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -1.1135    2.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -1.5412    1.3464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3895   -2.3799    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -1.5912    1.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -0.3443    0.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -0.6647   -0.7881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6495    0.3736   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.3928   -0.2504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6981    1.3847    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644    1.3604    1.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    2.2814    0.8918 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    3.3885    1.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414    2.9637    2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    2.1738   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574    2.9768   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    2.6493   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    1.5396   -2.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893    0.7423   -2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    1.0757   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -0.9874    0.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5633   -1.9016   -0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -2.4565   -1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -2.1052   -0.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1851   -2.2687    0.8791 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5235   -1.6701    1.3825 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2755   -2.8123    1.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725   -2.5276    2.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477   -3.7902    3.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -1.4069    3.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -1.8640    4.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -2.9761    3.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -2.7940    3.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -0.3628    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -0.6103    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -3.2740    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -2.7180    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -0.7140    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    0.4538    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -0.6488   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.1849   -2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    1.3710   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    2.4970    2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    2.2692    3.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    3.8455    3.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    3.8312   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    3.2557   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    1.2964   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -0.1206   -2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -0.8538    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -3.5442   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -2.1673   -2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -2.7809   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -3.3329    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -0.9929    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -4.4454    3.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410   -3.5485    3.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -4.2894    2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  9 21  1  0
  9  8  1  0
 21 26  1  0
  8  7  1  0
 20 15  2  0
 15 12  1  0
 12 10  1  0
  9 20  1  0
 21 22  1  0
 15 16  1  0
 24 23  1  0
 16 17  2  0
 23 22  1  0
 17 18  1  0
 21 50  1  1
 18 19  2  0
 19 20  1  0
 24  7  1  0
 12 13  1  0
 25 26  1  0
 10 11  2  0
 13 14  1  0
  3  2  1  1
 26 27  1  0
 24 25  1  0
 27 28  1  0
  7 40  1  6
 28 30  2  0
 25  3  1  0
 28 29  1  0
  3  6  1  0
 24 53  1  6
  3  4  1  0
  6  7  1  0
  4  5  1  0
  9 10  1  1
 25 54  1  6
  6 39  1  0
  8 41  1  0
  8 42  1  0
 26 55  1  1
 23 51  1  0
 23 52  1  0
  2 34  1  0
  2 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1's,3S,4's,6'r,7'r,8's,11'r)-6'-Ethyl-6'-(hydroxymethyl)-1-methoxy-2-oxo-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0,]undecane]-11'-yl acetic acid	Generator

Chemical Formula

C₂₂H₂₈N₂O₆

Average Mass

416.4740 Da

Monoisotopic Mass

416.19474 Da

IUPAC Name

(1'S,3S,4'S,6'R,7'R,8'S,11'R)-6'-ethyl-6'-(hydroxymethyl)-1-methoxy-2-oxo-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecane]-11'-yl acetate

Traditional Name

(1'S,3S,4'S,6'R,7'R,8'S,11'R)-6'-ethyl-6'-(hydroxymethyl)-1-methoxy-2-oxo-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecane]-11'-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1(N([H])[C@@]2([H])C([H])([H])[C@@]3(C(=O)N(OC([H])([H])[H])C4=C3C([H])=C([H])C([H])=C4[H])[C@]3([H])OC([H])([H])[C@@]2([H])[C@@]1([H])[C@@]3([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H28N2O6/c1-4-21(11-25)17-13-10-29-19(18(17)30-12(2)26)22(9-15(13)23-21)14-7-5-6-8-16(14)24(28-3)20(22)27/h5-8,13,15,17-19,23,25H,4,9-11H2,1-3H3/t13-,15+,17+,18-,19-,21+,22+/m1/s1

InChI Key

VQXULUHGFUBIAD-LREKVZAZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gelsemium elegans	JEOL database	Kitajima, M., et al, J. Nat. Prod. 69, 715 (2006)

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	0.93	ALOGPS
logP	0.37	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	14.76	ChemAxon
pKa (Strongest Basic)	10.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.33 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.81 m³·mol⁻¹	ChemAxon
Polarizability	42.88 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

54746413

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kitajima, M., et al. (2006). Kitajima, M., et al, J. Nat. Prod. 69, 715 (2006) . J. Nat. Prod..

Showing NP-Card for 14-acetoxygelselegine (NP0032128)

MOL for NP0032128 (14-acetoxygelselegine)

3D MOL for NP0032128 (14-acetoxygelselegine)

3D SDF for NP0032128 (14-acetoxygelselegine)

3D-SDF for NP0032128 (14-acetoxygelselegine)

PDB for NP0032128 (14-acetoxygelselegine)

3D PDB for NP0032128 (14-acetoxygelselegine)

SMILES for NP0032128 (14-acetoxygelselegine)

INCHI for NP0032128 (14-acetoxygelselegine)

Structure for NP0032128 (14-acetoxygelselegine)

3D Structure for NP0032128 (14-acetoxygelselegine)