NP-MRD: Showing NP-Card for furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxypropylidene)-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 (NP0180942)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 19:22:42 UTC

Updated at

2022-09-03 19:22:42 UTC

NP-MRD ID

NP0180942

Secondary Accession Numbers

None

Natural Product Identification

Common Name

furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxypropylidene)-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-hydroxypropylidene)-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-hydroxypropylidene)-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-hydroxypropylidene)-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


  Mrv1533004231519482D          

 65 72  0  0  0  0            999 V2000
   -0.5432   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256    0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    2.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    2.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    3.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480    2.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    2.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    4.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    4.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    4.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    4.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    4.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    3.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    5.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    3.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    2.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133    1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505    2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    1.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224    0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602   -0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013   -0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628    0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882    0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    1.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677    1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005    1.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647    2.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001    3.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211    4.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6774    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515   -0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -1.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158   -2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -2.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044   -2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -0.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -2.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473   -0.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -0.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    1.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    1.1709    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  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
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 43  1  0  0  0  0
 28 43  1  0  0  0  0
 33 43  1  0  0  0  0
 43 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
 35 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 49 54  1  0  0  0  0
 33 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
  4 61  1  0  0  0  0
 61 62  2  0  0  0  0
 59 63  1  0  0  0  0
  5 63  1  0  0  0  0
 28 63  1  0  0  0  0
 63 64  1  0  0  0  0
 30 64  1  0  0  0  0
  3 65  1  4  0  0  0
M  END

     RDKit          3D

117124  0  0  0  0  0  0  0  0999 V2000
    2.7870    5.2823   -1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    3.8562   -2.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    2.9776   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    3.3098    0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    1.9277   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    1.5759   -2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    1.6208   -3.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    1.1544   -2.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964    0.3918   -1.2710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9342    0.6864   -1.2325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9967    1.8781   -1.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    2.8337   -2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903    4.0742   -2.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958    2.6147   -1.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -0.5259   -1.7828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5321   -0.3784   -2.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387   -1.0765   -3.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426   -0.8324   -4.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -1.8813   -4.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -1.2416   -0.5680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1845   -2.2081   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859    0.0260    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    0.7252    0.1879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4998    1.9706    0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    2.3157    1.0905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1789    3.6745    1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    2.2255    0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511    0.8784    0.0069 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6648    1.0595    0.0734 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4355   -0.1433    0.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5267    0.3630    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -0.7849   -0.6707 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6192   -1.1266   -1.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -2.3525   -2.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -2.5602   -3.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513   -3.3542   -1.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628   -0.3170   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    0.6138   -1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    0.7635   -1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8286   -0.0514   -0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170   -0.7103   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -1.1869    1.0548 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3227   -2.2198    1.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -3.5616    1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741   -4.5498    2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -3.9714    0.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624   -0.5856    1.9898 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2790    0.2031    2.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -0.1742    4.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    0.6421    5.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -1.2284    4.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    0.2258    1.2222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6297    1.4076    1.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -0.3036    1.0977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3924   -0.2719    2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607    1.0126    3.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787    1.2355    4.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455    2.5905    4.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    0.2546    4.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797   -1.5795    0.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5085   -2.6855    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -3.9999    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622   -4.8978    1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -4.2814   -0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -5.5413   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    5.2274   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    5.9263   -2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041    5.6408   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036    3.6353   -3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    3.8734   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    4.1287    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -0.6280   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    4.5738   -3.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    3.8225   -3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785    4.7935   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -1.2895   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267    0.2766   -5.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6029   -1.2176   -4.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583   -1.3482   -5.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727   -2.9366   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135   -1.6039   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -2.7183   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846   -0.2070    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413    0.4607   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    3.8368    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016    3.7596    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    4.4356    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541    1.7555    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    1.1623    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836   -0.4838    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    0.8360    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -1.8839   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -2.0365   -3.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -3.6345   -3.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072   -2.2468   -4.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373    1.1660   -2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0590    1.4496   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -1.4394    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -1.6691    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -5.5074    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -4.6858    1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -4.1259    3.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343   -1.4803    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758   -0.0195    5.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    1.2771    5.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    1.2364    4.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -0.7405    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -0.8804    3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020    3.1156    4.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    3.1950    4.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243    2.5393    6.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -2.0605   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -2.8829    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -2.4928    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -6.0385   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -6.2173   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101   -5.4368   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5 29  1  0
 29 28  1  0
 28 27  1  1
 27 25  1  0
 25 26  1  1
 25 53  1  0
 52 53  1  1
 52 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 47 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 32 37  1  0
 37 41  2  0
 41 40  1  0
 40 39  1  0
 39 38  2  0
 52 54  1  0
 54 55  1  1
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 54 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 60 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  1
 23 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
 30 29  1  0
 38 37  1  0
 23 54  1  0
 52 28  1  0
 15 20  1  0
  9 28  1  0
 24 25  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  2 70  1  0
  4 71  1  0
 29 88  1  1
 26 85  1  0
 26 86  1  0
 26 87  1  0
 47103  1  1
 50104  1  0
 50105  1  0
 50106  1  0
 42 99  1  6
 45100  1  0
 45101  1  0
 45102  1  0
 31 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  1
 35 93  1  0
 35 94  1  0
 35 95  1  0
 41 98  1  0
 39 97  1  0
 38 96  1  0
 55107  1  0
 55108  1  0
 58109  1  0
 58110  1  0
 58111  1  0
 60112  1  6
 61113  1  0
 61114  1  0
 65115  1  0
 65116  1  0
 65117  1  0
 21 80  1  0
 21 81  1  0
 21 82  1  0
 22 83  1  0
 22 84  1  0
 13 73  1  0
 13 74  1  0
 13 75  1  0
 15 76  1  6
 18 77  1  0
 18 78  1  0
 18 79  1  0
  9 72  1  6
M  END


  Mrv1533004231519482D          

 65 72  0  0  0  0            999 V2000
   -0.5432   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256    0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    2.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    2.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    3.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480    2.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    2.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    4.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    4.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    4.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    4.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    4.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    3.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    5.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    3.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    2.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133    1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505    2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    1.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224    0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602   -0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013   -0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628    0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882    0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    1.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677    1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005    1.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647    2.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001    3.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211    4.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6774    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515   -0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -1.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158   -2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -2.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044   -2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -0.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -2.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473   -0.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -0.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    1.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    1.1709    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  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
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 43  1  0  0  0  0
 28 43  1  0  0  0  0
 33 43  1  0  0  0  0
 43 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
 35 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 49 54  1  0  0  0  0
 33 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
  4 61  1  0  0  0  0
 61 62  2  0  0  0  0
 59 63  1  0  0  0  0
  5 63  1  0  0  0  0
 28 63  1  0  0  0  0
 63 64  1  0  0  0  0
 30 64  1  0  0  0  0
  3 65  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0180942

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(O)=C1C2C34OC5(C)OC3(C(OC(C)=O)C(OC(C)=O)C2(C)C(OC(C)=O)C2=COC=C2)C2(COC(C)=O)C(CC(=O)OC)C3(C)CC2(O5)C(OC(C)=O)(C3OC(C)=O)C4OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H52O21/c1-12-26(51)29-30-38(9,31(57-20(3)46)25-13-14-55-16-25)32(58-21(4)47)33(59-22(5)48)44-40(18-56-19(2)45)27(15-28(52)54-11)37(8)17-41(40)43(62-24(7)50,35(37)60-23(6)49)36(61-34(29)53)42(30,44)64-39(10,63-41)65-44/h13-14,16,27,30-33,35-36,51H,12,15,17-18H2,1-11H3

> <INCHI_KEY>
ZMVOXHGSZWDJHK-UHFFFAOYSA-N

> <FORMULA>
C44H52O21

> <MOLECULAR_WEIGHT>
916.879

> <EXACT_MASS>
916.300108694

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
87.40160379249541

> <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-hydroxypropylidene)-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>
2.38

> <JCHEM_LOGP>
1.03289903233333

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.396652062688808

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8625250426042403

> <JCHEM_POLAR_SURFACE_AREA>
271.4599999999999

> <JCHEM_REFRACTIVITY>
207.48900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxypropylidene)-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                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -1.014  -1.124   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.221   0.402   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.036   1.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.728   1.556   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.971   2.496   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.643   4.035   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.138   4.408   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.529   5.306   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.066   5.823   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.210   4.791   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.675   5.265   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.888   3.285   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.553   6.701   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.880   8.086   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.989   9.154   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.348   8.429   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.079   6.913   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.785   5.059   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.375   6.799   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.085   8.277   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.418   9.958   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.701   8.728   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.199   4.459   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.703   5.820   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.018   7.567   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.628   9.343   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.382   7.348   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.817   2.767   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.232   4.568   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.558   3.686   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.561   4.939   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.146   2.935   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.508   1.047   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.699  -0.434   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.412   0.348   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.016  -0.101   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.251   1.965   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.049   1.873   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.811   1.846   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.978   0.751   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.167   2.833   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.769   2.854   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.593   2.075   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.961   3.685   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.574   4.689   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.200   6.300   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.426   7.929   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.464   7.374   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.936  -1.053   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.910  -2.507   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.923  -3.883   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.514  -4.308   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       9.901  -5.564   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.514  -0.147   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.818  -1.753   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.661  -3.468   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.609  -4.825   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.902  -4.945   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.835   0.396   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       3.448  -0.482   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       1.966   0.042   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.874  -1.205   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.560   1.994   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.592   3.514   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.433   2.186   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   65                                                  
CONECT    4    3    5   61                                                  
CONECT    5    4    6   63                                                  
CONECT    6    5    7    8   18                                             
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18    6   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   43   63                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32   64                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   43   54                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37   49                                             
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   37   28   33   44                                             
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   35   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49   33   55   59                                             
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   54   60   63                                                  
CONECT   60   59   61                                                       
CONECT   61   60    4   62                                                  
CONECT   62   61                                                            
CONECT   63   59    5   28   64                                             
CONECT   64   63   30                                                       
CONECT   65    3                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

View in JSmol

Synonyms

Value	Source
(Furan-3-yl)[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxypropylidene)-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-hydroxypropylidene)-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

C₄₄H₅₂O₂₁

Average Mass

916.8790 Da

Monoisotopic Mass

916.30011 Da

IUPAC Name

(furan-3-yl)[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxypropylidene)-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

CCC(O)=C1C2C34OC5(C)OC3(C(OC(C)=O)C(OC(C)=O)C2(C)C(OC(C)=O)C2=COC=C2)C2(COC(C)=O)C(CC(=O)OC)C3(C)CC2(O5)C(OC(C)=O)(C3OC(C)=O)C4OC1=O

InChI Identifier

InChI=1S/C44H52O21/c1-12-26(51)29-30-38(9,31(57-20(3)46)25-13-14-55-16-25)32(58-21(4)47)33(59-22(5)48)44-40(18-56-19(2)45)27(15-28(52)54-11)37(8)17-41(40)43(62-24(7)50,35(37)60-23(6)49)36(61-34(29)53)42(30,44)64-39(10,63-41)65-44/h13-14,16,27,30-33,35-36,51H,12,15,17-18H2,1-11H3

InChI Key

ZMVOXHGSZWDJHK-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	2.38	ALOGPS
logP	1.03	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.4	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	207.49 m³·mol⁻¹	ChemAxon
Polarizability	87.4 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]

Showing NP-Card for furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxypropylidene)-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 (NP0180942)

MOL for NP0180942 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxypropylidene)-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 NP0180942 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxypropylidene)-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 NP0180942 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxypropylidene)-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 NP0180942 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxypropylidene)-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 NP0180942 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxypropylidene)-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 NP0180942 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxypropylidene)-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 NP0180942 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxypropylidene)-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 NP0180942 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxypropylidene)-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 NP0180942 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxypropylidene)-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 Structure for NP0180942 (furan-3-yl[2,3,15,16-tetrakis(acetyloxy)-19-[(acetyloxy)methyl]-6-(1-hydroxypropylidene)-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)