NP-MRD: Showing NP-Card for (1r,5r,6r,8s,9s,10s,13s,14r,15s)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate (NP0309858)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 04:44:14 UTC

Updated at

2022-09-11 04:44:14 UTC

NP-MRD ID

NP0309858

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5r,6r,8s,9s,10s,13s,14r,15s)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate

Description

(1R,5R,6R,8S,9S,10S,13S,14R,15S)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]Hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on (1R,5R,6R,8S,9S,10S,13S,14R,15S)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]Hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112206442D          

 41 45  0  0  1  0            999 V2000
   -2.8968    5.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    4.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    5.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    3.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999    3.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173    3.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749    2.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2921    1.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    1.1785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1622    1.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    2.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    2.8496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8567    3.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.1845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2443    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    2.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6220    3.1944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1620    3.8884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3737    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024    5.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    5.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    6.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    6.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    5.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    7.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    6.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    3.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865    2.8059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6201    1.3640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8093    1.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049    0.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -1.4855    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  6  0  0  0
 11 20  1  0  0  0  0
 21 20  1  6  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 22 31  1  0  0  0  0
 32 31  1  6  0  0  0
  8 32  1  0  0  0  0
 20 32  1  0  0  0  0
 18 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.3459   -5.9023   -2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4536   -4.9729   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324   -3.9436   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334   -4.3022   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -3.4155    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -3.3302    0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -2.6516    0.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   -1.8409    1.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7473   -2.4230    3.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -2.2507    2.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -1.3156    2.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051   -1.0873    2.1908 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0712    0.1783    2.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    1.2298    1.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936    2.1402    1.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    1.1970    0.8253 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1046    2.3576   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -0.0649   -0.0084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2475   -0.7053    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -0.4386    1.4628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3150    1.0512    1.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5610    1.6366    0.9936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4632    2.3881   -0.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    3.7143   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815    4.1832    0.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106    4.5420   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    5.9116   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    6.6214   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    5.7461   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569    6.7439   -2.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884    0.4894    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -0.4625    1.8172 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0952   -1.0191    0.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3825   -0.4426    0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -1.0292    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547   -2.1651   -0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -0.3713    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8434   -1.2393   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1624   -0.5063   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421   -2.5127    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177   -1.5357   -1.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632   -6.1929   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   -6.8066   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213   -5.3652   -3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112   -5.5900   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1366   -4.2760   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0704   -2.9674   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2148   -3.8297   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -3.7422   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -5.1259   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.9305    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -2.9136    3.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -1.8784    2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    2.2265   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    2.4051   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    3.3142    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    0.1548   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -1.7701   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -0.1565   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.2632    2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    2.2822    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    4.7142   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    4.1014   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    7.0037    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    7.4874   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    5.9876    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    5.8866    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746    6.4796   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    4.7110   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    6.7424   -2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250    0.1727   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029    0.8250    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -0.0026    2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -2.0072    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    0.6403   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371   -0.2751    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0266   -1.1762   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    0.0055    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873    0.2857   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698   -2.2628    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827   -3.3177   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089   -2.8045    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5131   -2.5009   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 32  1  0
 32 31  1  0
 31 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 22 21  1  0
 18 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 32  8  1  0
 20 11  1  1
 21 20  1  0
 33 12  1  0
 21 16  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  8 51  1  1
 10 52  1  0
 12 53  1  1
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  6
 19 58  1  0
 19 59  1  0
 32 73  1  1
 31 71  1  0
 31 72  1  0
 22 61  1  1
 26 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 21 60  1  1
 33 74  1  6
 37 75  1  0
 37 76  1  0
 39 77  1  0
 39 78  1  0
 39 79  1  0
 40 80  1  0
 40 81  1  0
 40 82  1  0
 41 83  1  0
M  END


  Mrv1652309112206442D          

 41 45  0  0  1  0            999 V2000
   -2.8968    5.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    4.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    5.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    3.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999    3.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173    3.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749    2.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2921    1.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    1.1785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1622    1.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    2.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    2.8496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8567    3.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.1845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2443    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    2.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6220    3.1944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1620    3.8884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3737    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024    5.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    5.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    6.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    6.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    5.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    7.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    6.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    3.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865    2.8059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6201    1.3640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8093    1.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049    0.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -1.4855    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  6  0  0  0
 11 20  1  0  0  0  0
 21 20  1  6  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 22 31  1  0  0  0  0
 32 31  1  6  0  0  0
  8 32  1  0  0  0  0
 20 32  1  0  0  0  0
 18 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)O[C@H]1OC=C2[C@@H]3OC(=O)[C@@]4(C)[C@H](C[C@@]22[C@H]1C[C@H](OC(=O)CC(C)(C)O)[C@H]42)[C@H]3OC(=O)CC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O11/c1-14(2)8-19(31)40-25-15-9-18(38-20(32)11-27(3,4)35)24-29(7)16-10-30(15,24)17(13-37-25)23(41-26(29)34)22(16)39-21(33)12-28(5,6)36/h13-16,18,22-25,35-36H,8-12H2,1-7H3/t15-,16+,18-,22+,23-,24+,25+,29-,30+/m0/s1

> <INCHI_KEY>
DTMGDUWELCDKTM-RHFGLQGBSA-N

> <FORMULA>
C30H42O11

> <MOLECULAR_WEIGHT>
578.655

> <EXACT_MASS>
578.272712172

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.94592184472481

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,6R,8S,9S,10S,13S,14R,15S)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0^{1,6}.0^{2,13}.0^{10,15}]hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate

> <JCHEM_LOGP>
1.6717548709999988

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.430645508288976

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.828585516958022

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7421056764422245

> <JCHEM_POLAR_SURFACE_AREA>
154.89

> <JCHEM_REFRACTIVITY>
140.792

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,8S,9S,10S,13S,14R,15S)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0^{1,6}.0^{2,13}.0^{10,15}]hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.407   9.378   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.032   8.684   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.744   9.528   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.944   7.123   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.613   6.329   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.526   7.419   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.193   4.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.669   4.243   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.545   2.686   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.813   1.977   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.110   2.718   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.909   2.200   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.903   2.826   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.040   4.551   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.466   5.261   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.567   5.319   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.332   6.730   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.983   4.078   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.323   3.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.943   4.658   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.028   5.963   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.169   7.258   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.564   8.819   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.684  10.102   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.149   9.982   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.349  11.491   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.884  11.611   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.003  10.075   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.765  13.146   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.419  11.730   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.673   6.824   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.535   5.238   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.891   2.546   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.377   2.923   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.258   1.158   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.876   0.480   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.537   0.300   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.433  -1.236   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.897  -1.133   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.970  -1.340   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.330  -2.773   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   21                                             
CONECT   17   16                                                            
CONECT   18   16   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   11   21   32                                             
CONECT   21   20   16   22                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   22   32                                                       
CONECT   32   31    8   20                                                  
CONECT   33   18   12   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
(1R,5R,6R,8S,9S,10S,13S,14R,15S)-14-[(3-Hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0,.0,.0,]hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoic acid	Generator

Chemical Formula

C₃₀H₄₂O₁₁

Average Mass

578.6550 Da

Monoisotopic Mass

578.27271 Da

IUPAC Name

(1R,5R,6R,8S,9S,10S,13S,14R,15S)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0^{1,6}.0^{2,13}.0^{10,15}]hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)O[C@H]1OC=C2[C@@H]3OC(=O)[C@@]4(C)[C@H](C[C@@]22[C@H]1C[C@H](OC(=O)CC(C)(C)O)[C@H]42)[C@H]3OC(=O)CC(C)(C)O

InChI Identifier

InChI=1S/C30H42O11/c1-14(2)8-19(31)40-25-15-9-18(38-20(32)11-27(3,4)35)24-29(7)16-10-30(15,24)17(13-37-25)23(41-26(29)34)22(16)39-21(33)12-28(5,6)36/h13-16,18,22-25,35-36H,8-12H2,1-7H3/t15-,16+,18-,22+,23-,24+,25+,29-,30+/m0/s1

InChI Key

DTMGDUWELCDKTM-RHFGLQGBSA-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

Not Available

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
Caprolactone
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Oxepane
Fatty acyl
Oxane
Tertiary alcohol
Carboxylic acid ester
Lactone
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
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	1.67	ChemAxon
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	140.79 m³·mol⁻¹	ChemAxon
Polarizability	59.95 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

162886248

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,5r,6r,8s,9s,10s,13s,14r,15s)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate (NP0309858)

MOL for NP0309858 ((1r,5r,6r,8s,9s,10s,13s,14r,15s)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate)

3D MOL for NP0309858 ((1r,5r,6r,8s,9s,10s,13s,14r,15s)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate)

3D SDF for NP0309858 ((1r,5r,6r,8s,9s,10s,13s,14r,15s)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate)

3D-SDF for NP0309858 ((1r,5r,6r,8s,9s,10s,13s,14r,15s)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate)

PDB for NP0309858 ((1r,5r,6r,8s,9s,10s,13s,14r,15s)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate)

3D PDB for NP0309858 ((1r,5r,6r,8s,9s,10s,13s,14r,15s)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate)

SMILES for NP0309858 ((1r,5r,6r,8s,9s,10s,13s,14r,15s)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate)

INCHI for NP0309858 ((1r,5r,6r,8s,9s,10s,13s,14r,15s)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate)

Structure for NP0309858 ((1r,5r,6r,8s,9s,10s,13s,14r,15s)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate)

3D Structure for NP0309858 ((1r,5r,6r,8s,9s,10s,13s,14r,15s)-14-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-5-[(3-methylbutanoyl)oxy]-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-8-yl 3-hydroxy-3-methylbutanoate)