NP-MRD: Showing NP-Card for furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]henicosan-4-yl]methyl acetate (NP0206550)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 02:50:05 UTC

Updated at

2022-09-05 02:50:05 UTC

NP-MRD ID

NP0206550

Secondary Accession Numbers

None

Natural Product Identification

Common Name

furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]henicosan-4-yl]methyl acetate

Description

(Furan-3-yl)[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]Henicosan-4-yl]methyl acetate belongs to the class of organic compounds known as prostaglandins and related compounds. furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]henicosan-4-yl]methyl acetate is found in Chukrasia tabularis. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid (furan-3-yl)[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]Henicosan-4-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191519052D          

 66 73  0  0  0  0            999 V2000
    4.2855   -1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -1.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    0.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    1.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    2.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    2.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    3.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    3.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    4.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    5.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    3.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491    4.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    3.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443    5.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    5.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    6.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    3.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    2.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    2.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    2.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    0.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496    0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159    1.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204    1.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    0.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941   -0.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    0.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    0.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    0.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -1.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -2.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    3.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    4.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    5.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    2.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    2.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    2.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    1.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    2.7551    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 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
 12 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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 15 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 38  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
 15 49  1  0  0  0  0
 49 50  1  0  0  0  0
 12 50  1  0  0  0  0
 49 51  1  0  0  0  0
  6 51  1  0  0  0  0
 10 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 16 57  1  0  0  0  0
 10 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 57 62  1  0  0  0  0
  7 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
M  END

     RDKit          3D

120127  0  0  0  0  0  0  0  0999 V2000
    3.2781    1.1159   -5.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087    1.1465   -3.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    2.2217   -3.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    3.1812   -3.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321    2.3701   -1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    1.1020   -1.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7967    1.0602    0.3169 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2237    2.3706    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    2.5763    2.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096    3.7318    2.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    3.9763    4.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    4.6023    2.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -0.0688    1.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8865    0.1648    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    0.1956   -0.9766 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6932    0.4279   -1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -1.1766   -1.0932 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7736   -2.1499   -1.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206   -2.9363   -2.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280   -3.9599   -3.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -2.7599   -3.3587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302   -1.4079    0.3195 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1603   -2.3886    0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -2.9429    2.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -4.0224    2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061   -2.5329    2.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -1.6950    0.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7281   -2.8114    1.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890   -2.8593    1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -3.2838    2.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -2.3806    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -3.1434    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -4.2726    2.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -3.3757    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -3.1406   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -3.1972    2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -1.1195    0.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5022   -0.1237    0.0858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6493   -0.2639    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -0.0148   -1.3730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1390   -1.2316   -2.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -1.7613   -3.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -3.0207   -3.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -1.1193   -3.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    0.9407   -1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314    1.6698   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406    2.3930   -1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300    2.0772   -3.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536    1.2377   -3.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786    1.2899    0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8739    1.5220    1.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    2.5945    2.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    2.7717    3.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981    3.3884    1.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    1.5959   -0.2017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5335    3.0073    0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    3.9300   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    5.3906   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    3.5020   -2.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    0.7658    0.5540 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2708    1.2160    1.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.1163    2.5575 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6195    0.2496    4.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635   -0.0616    2.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -0.8472    2.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691   -0.6212    0.7277 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8687    2.0381   -5.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092    0.2778   -5.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    0.9981   -6.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    2.8265   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159    3.1773   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897    0.6243   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    3.1957    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    2.5317    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    3.1159    4.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    4.1222    4.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    4.9247    4.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -0.7835    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    1.0027    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    1.5010   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.0512   -2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845    0.0279   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389   -1.1637   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -3.5892   -3.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -4.2554   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581   -4.8247   -3.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618   -3.8901    3.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080   -4.0788    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264   -4.9811    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -2.0548   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681   -4.1594    3.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623   -4.6289    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6804   -3.8390   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019   -2.1328   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -3.5537   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730   -3.1638    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8952   -3.9522    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913   -2.2269    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -1.5249   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300   -0.4262    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -0.9287    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    0.7142    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    0.2872   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -3.0177   -3.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273   -3.9085   -3.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -3.1692   -4.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149    1.7883   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3331    3.0662   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    0.8037   -3.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    2.0751    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600    1.8379    4.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994    3.5180    4.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    3.1364    4.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485    1.3741   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629    5.8161   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    5.9274   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    5.5302    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    0.5047    4.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -0.7097    4.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808    1.0597    4.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6 15  1  0
 15 16  1  6
 15 14  1  0
 14 13  1  0
 13 64  1  1
 64 62  1  0
 62 63  1  1
 62 65  1  0
 66 65  1  1
 66 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 40 45  1  0
 45 49  2  0
 49 48  1  0
 48 47  1  0
 47 46  2  0
 38 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 50 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 55 60  1  0
 60 61  1  1
 60  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 27 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  7  6  1  0
 17 15  1  0
  7 13  1  0
 22 13  1  0
 61 62  1  0
 37 66  1  0
 46 45  1  0
 60 66  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  6
 16 80  1  0
 16 81  1  0
 16 82  1  0
 14 78  1  0
 14 79  1  0
 63118  1  0
 63119  1  0
 63120  1  0
 27 90  1  6
 37 99  1  6
 39100  1  0
 39101  1  0
 39102  1  0
 40103  1  6
 43104  1  0
 43105  1  0
 43106  1  0
 49109  1  0
 47108  1  0
 46107  1  0
 50110  1  6
 53111  1  0
 53112  1  0
 53113  1  0
 55114  1  6
 58115  1  0
 58116  1  0
 58117  1  0
  8 73  1  0
  8 74  1  0
 11 75  1  0
 11 76  1  0
 11 77  1  0
 33 91  1  0
 34 92  1  0
 35 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 36 98  1  0
 25 87  1  0
 25 88  1  0
 25 89  1  0
 17 83  1  6
 20 84  1  0
 20 85  1  0
 20 86  1  0
M  END


  Mrv1533004191519052D          

 66 73  0  0  0  0            999 V2000
    4.2855   -1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -1.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    0.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    1.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    2.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    2.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    3.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    3.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    4.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    5.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    3.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491    4.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    3.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443    5.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    5.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    6.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    3.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    2.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    2.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    2.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    0.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496    0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159    1.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204    1.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    0.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941   -0.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    0.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    0.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    0.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -1.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -2.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    3.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    4.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    5.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    2.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    2.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    2.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    1.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    2.7551    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 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
 12 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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 15 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 38  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
 15 49  1  0  0  0  0
 49 50  1  0  0  0  0
 12 50  1  0  0  0  0
 49 51  1  0  0  0  0
  6 51  1  0  0  0  0
 10 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 16 57  1  0  0  0  0
 10 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 57 62  1  0  0  0  0
  7 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206550

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C2(C)CC34OC5(C)OC67C(OC(=O)C(C6C(C)(C(OC(C)=O)C6=COC=C6)C(OC(C)=O)C(OC(C)=O)C7(O5)C13COC(C)=O)=C(O)C(C)C)C4(OC(C)=O)C2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H54O21/c1-19(2)30(53)29-31-39(10,32(58-21(4)47)26-13-14-56-16-26)33(59-22(5)48)34(60-23(6)49)45-41(18-57-20(3)46)27(15-28(52)55-12)38(9)17-42(41)44(63-25(8)51,36(38)61-24(7)50)37(62-35(29)54)43(31,45)65-40(11,64-42)66-45/h13-14,16,19,27,31-34,36-37,53H,15,17-18H2,1-12H3

> <INCHI_KEY>
ZJODDJRKMLLYCL-UHFFFAOYSA-N

> <FORMULA>
C45H54O21

> <MOLECULAR_WEIGHT>
930.906

> <EXACT_MASS>
930.315758759

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
89.84743444785927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(furan-3-yl)[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]henicosan-4-yl]methyl acetate

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
1.3978718586666627

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.352068612333206

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8625251315132587

> <JCHEM_POLAR_SURFACE_AREA>
271.4599999999999

> <JCHEM_REFRACTIVITY>
211.96060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]henicosan-4-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       8.000  -2.702   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.603  -2.053   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.466  -0.519   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.726   0.366   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.007   0.158   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.808   1.481   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.103   2.605   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.379   1.523   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.482   3.629   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.498   3.844   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.446   3.658   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.353   2.618   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.230   0.775   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.409   4.212   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.906   4.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.120   5.866   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.828   7.464   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.407   8.087   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.640   9.687   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.796   7.131   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.958   8.248   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.452   7.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.509   9.823   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.889  10.645   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.953  11.349   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.551   5.563   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.907   4.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.316   6.429   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.672   4.825   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.307   5.458   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.979   5.504   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.483   4.848   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.240   6.574   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.960   3.088   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.107   1.806   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.062   0.598   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.506   1.133   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.443   2.672   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.916   3.252   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.211   2.648   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.271   0.594   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.602  -0.982   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.885  -0.335   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.570   2.481   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.659   0.663   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.442  -0.879   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.361   0.446   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.479  -2.399   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.885   3.171   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.644   1.860   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.398   2.375   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.102   0.446   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.084  -1.326   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.708  -3.027   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.150  -4.551   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.877  -4.418   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.698   5.242   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       4.621   6.754   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       5.892   7.916   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       6.418   9.480   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       7.513   8.120   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.333   4.694   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       7.024   5.269   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       8.696   4.813   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       9.848   3.627   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      10.302   5.143   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                                                       
CONECT    6    5    7   51                                                  
CONECT    7    6    8    9   62                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   51   57                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14   50                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   26   49                                             
CONECT   16   15   17   57                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   15   27                                                  
CONECT   27   26   28   29   39                                             
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34                                                       
CONECT   39   27   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   15   50   51                                             
CONECT   50   49   12                                                       
CONECT   51   49    6   10   52                                             
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   16   10   58   62                                             
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   57    7   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Value	Source
(Furan-3-yl)[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1,.0,.0,.0,.0,]henicosan-4-yl]methyl acetic acid	Generator
(Furan-3-yl)[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]henicosan-4-yl]methyl acetic acid	Generator

Chemical Formula

C₄₅H₅₄O₂₁

Average Mass

930.9060 Da

Monoisotopic Mass

930.31576 Da

IUPAC Name

(furan-3-yl)[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]henicosan-4-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C2(C)CC34OC5(C)OC67C(OC(=O)C(C6C(C)(C(OC(C)=O)C6=COC=C6)C(OC(C)=O)C(OC(C)=O)C7(O5)C13COC(C)=O)=C(O)C(C)C)C4(OC(C)=O)C2OC(C)=O

InChI Identifier

InChI=1S/C45H54O21/c1-19(2)30(53)29-31-39(10,32(58-21(4)47)26-13-14-56-16-26)33(59-22(5)48)34(60-23(6)49)45-41(18-57-20(3)46)27(15-28(52)55-12)38(9)17-42(41)44(63-25(8)51,36(38)61-24(7)50)37(62-35(29)54)43(31,45)65-40(11,64-42)66-45/h13-14,16,19,27,31-34,36-37,53H,15,17-18H2,1-12H3

InChI Key

ZJODDJRKMLLYCL-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
Chukrasia tabularis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Diterpene lactone
Diterpenoid
1,3-dioxepane
Carboxylic acid orthoester
Delta valerolactone
Dioxepane
Delta_valerolactone
Ortho ester
Meta-dioxane
Oxane
Meta-dioxolane
Heteroaromatic compound
Vinylogous acid
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Lactone
Orthocarboxylic acid derivative
Carboxylic acid ester
Enol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.55	ALOGPS
logP	1.4	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.35	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	271.46 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	211.96 m³·mol⁻¹	ChemAxon
Polarizability	89.85 Å³	ChemAxon
Number of Rings	8	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0206550 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]henicosan-4-yl]methyl acetate)

3D MOL for NP0206550 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]henicosan-4-yl]methyl acetate)

3D SDF for NP0206550 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]henicosan-4-yl]methyl acetate)

3D-SDF for NP0206550 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]henicosan-4-yl]methyl acetate)

PDB for NP0206550 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]henicosan-4-yl]methyl acetate)

3D PDB for NP0206550 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]henicosan-4-yl]methyl acetate)

SMILES for NP0206550 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]henicosan-4-yl]methyl acetate)

INCHI for NP0206550 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]henicosan-4-yl]methyl acetate)

Structure for NP0206550 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxy-2-methylpropylidene)-18-(2-methoxy-2-oxoethyl)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.1¹⁴,¹⁷.0¹,¹⁰.0⁵,¹⁰.0⁹,¹⁵.0¹⁴,¹⁹]henicosan-4-yl]methyl acetate)