NP-MRD: Showing NP-Card for 14-hydroxy-12-methoxy-11-oxo-10,13-bis(sec-butyl)-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradec-13-en-1-ium-1-olate (NP0153808)

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Record Information

Version

2.0

Created at

2022-09-02 10:32:00 UTC

Updated at

2022-09-02 10:32:00 UTC

NP-MRD ID

NP0153808

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-hydroxy-12-methoxy-11-oxo-10,13-bis(sec-butyl)-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradec-13-en-1-ium-1-olate

Description

3,5,6-Tris(acetyloxy)-4-[10,13-bis(butan-2-yl)-14-hydroxy-12-methoxy-1,11-dioxo-2,9-dioxa-1λ⁵,12-diazatricyclo[8.4.0.0³,⁸]Tetradec-13-en-6-yl]-4'-hydroxy-[1,1'-bi(cyclohexane)]-2-yl acetate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 14-hydroxy-12-methoxy-11-oxo-10,13-bis(sec-butyl)-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradec-13-en-1-ium-1-olate is found in Phellodon niger. Based on a literature review very few articles have been published on 3,5,6-tris(acetyloxy)-4-[10,13-bis(butan-2-yl)-14-hydroxy-12-methoxy-1,11-dioxo-2,9-dioxa-1λ⁵,12-diazatricyclo[8.4.0.0³,⁸]Tetradec-13-en-6-yl]-4'-hydroxy-[1,1'-bi(cyclohexane)]-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212322D          

 56 60  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498   -1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6642   -1.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921   -5.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777   -5.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -3.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 18 20  2  0  0  0  0
 16 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
 23 25  2  0  0  0  0
 21 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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END

     RDKit          3D

116120  0  0  0  0  0  0  0  0999 V2000
    9.4907    0.4841   -1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151    0.5667   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6703   -0.7933   -0.6879 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6055   -1.8461   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672   -0.7437    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341   -0.9468   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339   -1.1975   -2.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422   -0.9130    0.1087 N   0  0  2  0  0  4  0  0  0  0  0  0
    4.2716   -2.0614    0.9251 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9071   -1.2438   -0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -1.5485    0.5439 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8449   -2.3583    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -1.6193    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -0.3895   -0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5884    0.3083   -0.7264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4464    0.8849    0.3327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6827    0.1275    1.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    0.5641    2.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783   -0.2956    3.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241    1.7011    2.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    1.3509   -0.3486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4456    2.2058    0.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3580    4.4915    1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    3.9737   -0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8147   -0.0799   -0.2703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8923    0.9456   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2335    0.2230   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1103   -0.9375    0.4777 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.7622   -0.4170    1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777   -1.0360   -0.9731 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.5626   -3.2989   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073   -4.4107   -1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473   -3.5402    0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873   -0.6221   -1.6627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7608    0.0409   -2.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696   -0.4037   -4.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    0.2262   -5.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -1.4400   -4.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    0.5288    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -0.2027    1.1608 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7833    0.4974    1.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053    0.2191    0.9750 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5461    1.5154    0.4105 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4428    2.6121    1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133    2.1114   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494    3.3906   -1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613   -0.1631    2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3540   -0.3388    1.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5027   -0.5229   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4520    0.5834   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5786    1.2634   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4389   -1.0838   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1856   -2.3211   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -0.8368   -2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084   -2.1155    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -2.5076   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -3.3342    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2840   -2.3103    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -0.6504   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750    1.1618   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    1.8639    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6172    0.2293    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5062   -1.4719    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42 99  1  0
 42100  1  0
 42101  1  0
M  CHG  2   8   1   9  -1
M  END


  Mrv1652309022212322D          

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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
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 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  0  0  0  0
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  8 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 50 51  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
NP0153808

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1=C(O)[N+]2([O-])OC3CCC(CC3OC2(C(C)CC)C(=O)N1OC)C1C(OC(C)=O)C(OC(C)=O)C(C2CCC(O)CC2)C(OC(C)=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H60N2O15/c1-10-19(3)32-37(47)41(49)39(20(4)11-2,38(48)40(32)50-9)55-29-18-26(14-17-28(29)56-41)31-35(53-23(7)44)33(51-21(5)42)30(25-12-15-27(46)16-13-25)34(52-22(6)43)36(31)54-24(8)45/h19-20,25-31,33-36,46-47H,10-18H2,1-9H3

> <INCHI_KEY>
DVWTZECRCSFKQG-UHFFFAOYSA-N

> <FORMULA>
C39H60N2O15

> <MOLECULAR_WEIGHT>
796.908

> <EXACT_MASS>
796.39936924

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.99615074208681

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,13-bis(butan-2-yl)-14-hydroxy-12-methoxy-11-oxo-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0^{3,8}]tetradec-13-en-1-ium-1-olate

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.9825640210000002

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.082508855546102

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.1486293039963185

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4486490878205451

> <JCHEM_POLAR_SURFACE_AREA>
216.71999999999997

> <JCHEM_REFRACTIVITY>
214.08890000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-12-methoxy-11-oxo-10,13-bis(sec-butyl)-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0^{3,8}]tetradec-13-en-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+1
HETATM    9  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.840  -2.941   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.173  -3.711   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.372 -10.179   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.038  -9.409   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.096  -6.636   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   54                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   47                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   45                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   44                                                  
CONECT   15   14   16   39                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   34                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   26   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   15   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   14   45                                                       
CONECT   45   44   11   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46    8   48   52                                             
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   47   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    5   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
3,5,6-Tris(acetyloxy)-4-[10,13-bis(butan-2-yl)-14-hydroxy-12-methoxy-1,11-dioxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0,]tetradec-13-en-6-yl]-4'-hydroxy-[1,1'-bi(cyclohexane)]-2-yl acetic acid	Generator

Chemical Formula

C₃₉H₆₀N₂O₁₅

Average Mass

796.9080 Da

Monoisotopic Mass

796.39937 Da

IUPAC Name

10,13-bis(butan-2-yl)-14-hydroxy-12-methoxy-11-oxo-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0^{3,8}]tetradec-13-en-1-ium-1-olate

Traditional Name

14-hydroxy-12-methoxy-11-oxo-10,13-bis(sec-butyl)-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0^{3,8}]tetradec-13-en-1-ium-1-olate

CAS Registry Number

Not Available

SMILES

CCC(C)C1=C(O)[N+]2([O-])OC3CCC(CC3OC2(C(C)CC)C(=O)N1OC)C1C(OC(C)=O)C(OC(C)=O)C(C2CCC(O)CC2)C(OC(C)=O)C1OC(C)=O

InChI Identifier

InChI=1S/C39H60N2O15/c1-10-19(3)32-37(47)41(49)39(20(4)11-2,38(48)40(32)50-9)55-29-18-26(14-17-28(29)56-41)31-35(53-23(7)44)33(51-21(5)42)30(25-12-15-27(46)16-13-25)34(52-22(6)43)36(31)54-24(8)45/h19-20,25-31,33-36,46-47H,10-18H2,1-9H3

InChI Key

DVWTZECRCSFKQG-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
Phellodon niger	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Alpha-amino acid or derivatives
Cyclohexanol
Cyclitol or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Azacycle
N-organohydroxylamine
Organoheterocyclic compound
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.02	ALOGPS
logP	0.98	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	5.15	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	216.72 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	214.09 m³·mol⁻¹	ChemAxon
Polarizability	83 Å³	ChemAxon
Number of Rings	5	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

163190829

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-hydroxy-12-methoxy-11-oxo-10,13-bis(sec-butyl)-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradec-13-en-1-ium-1-olate (NP0153808)

MOL for NP0153808 (14-hydroxy-12-methoxy-11-oxo-10,13-bis(sec-butyl)-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradec-13-en-1-ium-1-olate)

3D MOL for NP0153808 (14-hydroxy-12-methoxy-11-oxo-10,13-bis(sec-butyl)-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradec-13-en-1-ium-1-olate)

3D SDF for NP0153808 (14-hydroxy-12-methoxy-11-oxo-10,13-bis(sec-butyl)-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradec-13-en-1-ium-1-olate)

3D-SDF for NP0153808 (14-hydroxy-12-methoxy-11-oxo-10,13-bis(sec-butyl)-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradec-13-en-1-ium-1-olate)

PDB for NP0153808 (14-hydroxy-12-methoxy-11-oxo-10,13-bis(sec-butyl)-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradec-13-en-1-ium-1-olate)

3D PDB for NP0153808 (14-hydroxy-12-methoxy-11-oxo-10,13-bis(sec-butyl)-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradec-13-en-1-ium-1-olate)

SMILES for NP0153808 (14-hydroxy-12-methoxy-11-oxo-10,13-bis(sec-butyl)-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradec-13-en-1-ium-1-olate)

INCHI for NP0153808 (14-hydroxy-12-methoxy-11-oxo-10,13-bis(sec-butyl)-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradec-13-en-1-ium-1-olate)

Structure for NP0153808 (14-hydroxy-12-methoxy-11-oxo-10,13-bis(sec-butyl)-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradec-13-en-1-ium-1-olate)

3D Structure for NP0153808 (14-hydroxy-12-methoxy-11-oxo-10,13-bis(sec-butyl)-6-[2,3,5,6-tetrakis(acetyloxy)-4'-hydroxy-[1,1'-bi(cyclohexane)]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradec-13-en-1-ium-1-olate)