NP-MRD: Showing NP-Card for furan-3-yl[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate (NP0228175)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 07:43:31 UTC

Updated at

2022-09-06 07:43:32 UTC

NP-MRD ID

NP0228175

Secondary Accession Numbers

None

Natural Product Identification

Common Name

furan-3-yl[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate

Description

(Furan-3-yl)[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]Octadecan-8-yl]methyl acetate belongs to the class of organic compounds known as prostaglandins and related compounds. furan-3-yl[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-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)[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]Octadecan-8-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241501402D          

 59 65  0  0  0  0            999 V2000
    6.1136    3.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    2.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    1.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    1.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -0.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -0.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781   -0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    0.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715   -1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    0.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637    1.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956    3.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    3.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    3.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    4.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    4.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    3.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    1.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    3.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    4.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    4.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    4.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    5.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    3.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    4.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    4.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399    4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    2.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    2.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    1.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    1.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    3.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    3.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    5.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    4.5857    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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 22 52  1  0  0  0  0
 27 52  1  0  0  0  0
 52 53  1  0  0  0  0
 24 53  1  0  0  0  0
 50 54  1  0  0  0  0
  6 54  1  0  0  0  0
 10 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
M  END

     RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
   -2.8146   -3.0817    4.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746   -2.0659    3.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -2.0932    2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -3.1048    1.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -0.9785    1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -0.8868    0.1651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6010    0.3750   -0.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0352    0.4312   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835    0.0201   -1.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    0.0123   -1.6657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0222   -0.3000   -2.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517    1.5197   -1.2911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1216    2.1289   -2.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    3.4461   -2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    3.8605   -4.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    4.2571   -1.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    1.5737   -0.1873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5297    2.7838   -0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034    3.6128    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538    4.8873    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910    3.2418    1.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373    1.8706   -0.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6129    3.1241   -0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    2.9847    0.9592 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3208    4.0689    1.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    2.6628    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    1.1615    0.4185 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4877    0.3747   -0.3829 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7109    0.9339   -1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    0.4675    0.2073 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8264   -0.2970   -0.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.3298   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8025   -0.4339   -2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769    1.5928   -1.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    0.2578    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    1.2045    2.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    0.5510    3.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924   -0.7185    3.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005   -0.9198    2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -1.0173   -0.5021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0172   -1.9171   -0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -2.7128   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680   -3.6169   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -2.6359   -2.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -1.3956    0.3545 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2807   -1.7327    1.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -2.9559    2.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -3.1392    3.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -3.8956    1.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.4306    0.3823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8004   -0.5517    1.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    0.9715    0.2905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1849    1.7472    1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -0.8617   -0.4237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2922   -2.2301   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -2.4975   -2.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328   -3.6535   -2.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -3.9334   -3.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -4.4814   -2.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -3.6970    4.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -3.7849    4.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312   -2.6333    5.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510   -1.0951    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354   -0.0750    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032   -1.6606   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371    0.9498   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088    1.0566    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5526   -0.5219   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -0.8826   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    0.8884   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251    0.5093   -3.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    4.0110   -4.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    3.0000   -4.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    4.7123   -4.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    1.4812    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209    5.2076   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820    5.6901    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240    4.7387    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    2.1349   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    4.2093    2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    5.0182    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367    3.8860    2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    3.1518    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    3.0692   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388    0.9457    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    0.6724   -2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    0.3283   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.9634   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796    1.5527   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771   -0.7926   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -1.2742   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1949    0.2112   -2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984    2.2713    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184    1.0265    4.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356   -1.9409    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837   -1.1374   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926   -3.3795   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084   -3.6630   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -4.6486   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -2.3348   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -2.1816    4.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -3.4612    3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -3.9190    4.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -0.3710    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -2.1741   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -3.0813   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886   -4.9588   -4.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540   -3.7101   -3.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197   -3.2222   -4.7313 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  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 52  1  0
 52 53  1  1
 52 50  1  0
 50 51  1  1
 50 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 45 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 40 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 39  2  0
 39 38  1  0
 38 37  1  0
 37 36  2  0
 50 54  1  0
 54 55  1  6
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 54  6  1  0
 17  7  1  0
 52 22  1  0
 36 35  1  0
 54 10  1  0
 53 24  1  0
 28 27  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  6
  8 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
  9 70  1  0
 11 71  1  0
 15 72  1  0
 15 73  1  0
 15 74  1  0
 17 75  1  1
 20 76  1  0
 20 77  1  0
 20 78  1  0
 22 79  1  6
 25 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  1
 51104  1  0
 45100  1  6
 48101  1  0
 48102  1  0
 48103  1  0
 40 96  1  6
 43 97  1  0
 43 98  1  0
 43 99  1  0
 29 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  1
 33 90  1  0
 33 91  1  0
 33 92  1  0
 39 95  1  0
 37 94  1  0
 36 93  1  0
 55105  1  0
 55106  1  0
 58107  1  0
 58108  1  0
 58109  1  0
M  END


  Mrv1533004241501402D          

 59 65  0  0  0  0            999 V2000
    6.1136    3.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    2.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    1.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    1.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -0.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -0.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781   -0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    0.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715   -1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    0.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637    1.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956    3.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    3.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    3.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    4.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    4.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    3.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    1.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    3.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    4.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    4.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    4.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    5.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    3.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    4.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    4.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399    4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    2.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    2.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    1.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    1.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    3.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    3.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    5.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    4.5857    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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 22 52  1  0  0  0  0
 27 52  1  0  0  0  0
 52 53  1  0  0  0  0
 24 53  1  0  0  0  0
 50 54  1  0  0  0  0
  6 54  1  0  0  0  0
 10 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228175

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C2(C)CC3(O)C(OC(C)=O)(C2OC(C)=O)C2OC4(C)CC5C2(O4)C(O)(C(OC(C)=O)C(OC(C)=O)C5(C)C(OC(C)=O)C2=COC=C2)C13COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H50O19/c1-18(41)52-17-36-25(13-27(47)50-10)33(7)16-37(36,48)39(57-23(6)46,31(33)56-22(5)45)32-38-26(14-34(8,58-32)59-38)35(9,28(53-19(2)42)24-11-12-51-15-24)29(54-20(3)43)30(40(36,38)49)55-21(4)44/h11-12,15,25-26,28-32,48-49H,13-14,16-17H2,1-10H3

> <INCHI_KEY>
TZCITTVLLNKXJI-UHFFFAOYSA-N

> <FORMULA>
C40H50O19

> <MOLECULAR_WEIGHT>
834.821

> <EXACT_MASS>
834.29462939

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
81.42322153057086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(furan-3-yl)[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
-1.0083788356666672

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.114356957750335

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.06556584283802

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8633070777043548

> <JCHEM_POLAR_SURFACE_AREA>
256.15999999999997

> <JCHEM_REFRACTIVITY>
188.28320000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan-3-yl[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      11.412   6.747   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.874   6.819   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.042   5.524   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.748   4.155   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.503   5.596   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.671   4.301   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.159   2.736   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.688   2.552   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.893   1.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.310   2.628   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.812   2.986   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.504   1.481   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.099  -0.005   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.183  -1.099   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.720  -1.186   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.777  -2.584   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.104   0.983   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.652  -0.456   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.172  -0.701   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.145   0.493   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.720  -2.141   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.845   1.872   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.482   0.888   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.063   1.782   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.139   0.820   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.492   3.346   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.811   4.339   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.739   5.910   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.593   7.443   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.796   6.044   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.447   7.439   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.981   7.573   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.633   8.968   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.864   6.311   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.678   4.782   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.176   3.326   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.406   2.399   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.668   3.281   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.218   4.754   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.018   6.766   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.922   8.303   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.542   8.988   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.740   8.136   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.446  10.525   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.396   6.077   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.678   6.930   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.579   8.467   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.199   9.151   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.861   9.321   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.504   4.493   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.683   5.483   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.214   3.439   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.062   2.530   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.098   4.100   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.186   5.638   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.562   6.330   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.650   7.868   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       6.577   9.406   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.026   8.560   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   54                                                  
CONECT    7    6    8    9   17                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   54                                             
CONECT   11   10                                                            
CONECT   12   10   13   17   22                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12    7   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   12   23   52                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   53                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   52                                                  
CONECT   28   27   29   30   40                                             
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   35                                                       
CONECT   40   28   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   51   52   54                                             
CONECT   51   50                                                            
CONECT   52   50   22   27   53                                             
CONECT   53   52   24                                                       
CONECT   54   50    6   10   55                                             
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

View in JSmol

Synonyms

Value	Source
(Furan-3-yl)[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1,.0,.0,.0,]octadecan-8-yl]methyl acetic acid	Generator
(Furan-3-yl)[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetic acid	Generator

Chemical Formula

C₄₀H₅₀O₁₉

Average Mass

834.8210 Da

Monoisotopic Mass

834.29463 Da

IUPAC Name

(furan-3-yl)[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C2(C)CC3(O)C(OC(C)=O)(C2OC(C)=O)C2OC4(C)CC5C2(O4)C(O)(C(OC(C)=O)C(OC(C)=O)C5(C)C(OC(C)=O)C2=COC=C2)C13COC(C)=O

InChI Identifier

InChI=1S/C40H50O19/c1-18(41)52-17-36-25(13-27(47)50-10)33(7)16-37(36,48)39(57-23(6)46,31(33)56-22(5)45)32-38-26(14-34(8,58-32)59-38)35(9,28(53-19(2)42)24-11-12-51-15-24)29(54-20(3)43)30(40(36,38)49)55-21(4)44/h11-12,15,25-26,28-32,48-49H,13-14,16-17H2,1-10H3

InChI Key

TZCITTVLLNKXJI-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
Diterpenoid
Ketal
Oxane
Meta-dioxolane
Cyclic alcohol
Heteroaromatic compound
Furan
Methyl ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
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	1.65	ALOGPS
logP	-1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	256.16 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	188.28 m³·mol⁻¹	ChemAxon
Polarizability	81.42 Å³	ChemAxon
Number of Rings	7	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

75215097

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[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate (NP0228175)

MOL for NP0228175 (furan-3-yl[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

3D MOL for NP0228175 (furan-3-yl[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

3D SDF for NP0228175 (furan-3-yl[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

3D-SDF for NP0228175 (furan-3-yl[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

PDB for NP0228175 (furan-3-yl[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

3D PDB for NP0228175 (furan-3-yl[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

SMILES for NP0228175 (furan-3-yl[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

INCHI for NP0228175 (furan-3-yl[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

Structure for NP0228175 (furan-3-yl[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

3D Structure for NP0228175 (furan-3-yl[1,9,10,17-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)