NP-MRD: Showing NP-Card for 9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate (NP0240031)

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Record Information

Version

2.0

Created at

2022-09-06 23:44:35 UTC

Updated at

2022-09-06 23:44:35 UTC

NP-MRD ID

NP0240031

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate

Description

9,10,22-Tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]Docosan-18-yl propanoate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. 9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate is found in Chukrasia tabularis. 9,10,22-Tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]Docosan-18-yl propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251510052D          

 52 58  0  0  0  0            999 V2000
    0.9815    3.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    1.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    1.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429    0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    1.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383   -0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    0.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -2.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -3.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -1.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -1.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -2.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -3.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368   -2.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -1.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -2.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -3.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    1.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968    0.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005   -1.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664   -1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    0.9018    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
  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  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 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
 44 45  1  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 46 50  1  0  0  0  0
 40 51  1  0  0  0  0
  6 51  1  0  0  0  0
 26 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

 94100  0  0  0  0  0  0  0  0999 V2000
    2.0906    4.1984    3.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    4.5363    1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    3.3721    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    3.4442   -0.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    2.1663    1.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    0.9788    0.6786 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0898    0.4941    0.7087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4250    1.0499    1.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    1.2147   -0.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3883    2.4876    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    3.3509   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351    4.5900   -0.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    2.6611   -1.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    1.3389   -1.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5063    0.8589   -2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281    0.0812   -2.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7739   -0.0914   -4.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155    0.5324   -4.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    1.1085   -4.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    0.4444   -0.9826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3424   -0.3212   -2.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -0.5562   -0.0510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2258    0.1319    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613   -0.0224    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579    0.7652    2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895   -0.8537    0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -1.4177    0.6852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0964   -1.6499    1.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -2.8224    2.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -3.0633    3.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -3.7877    1.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -0.9678    0.8782 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0709   -1.1576    2.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -1.8714    0.4644 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6644   -3.2693    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585   -4.0374   -0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -3.8195   -1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -4.3143   -2.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -3.0132   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -1.7951   -0.8579 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1573   -1.6074   -0.7187 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9466   -2.1869   -1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -2.1885    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -1.3812    1.3111 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1126   -1.6286    2.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -0.0181    0.8788 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4606    0.4961    1.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788   -0.1761   -0.3495 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2497    0.7298   -1.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039    1.4595   -1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421    2.4493   -2.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    1.2799   -1.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    5.0751    3.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    3.2990    3.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    4.0340    3.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    5.3594    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    4.9715    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    1.3627   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    1.7823    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    1.6227   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    2.2172    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    3.0262    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138    1.4037   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981   -0.3389   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530   -0.6525   -4.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.6982   -4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068    0.1199   -2.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -0.6668   -2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -1.3061   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -1.2033   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229    1.4598    2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6334    0.1153    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714    1.3786    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859   -2.4407    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -2.1562    4.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -3.9110    3.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -3.3459    4.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -0.6680    2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -3.1954    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285   -3.8659    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -3.6911   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -2.7143   -2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -0.9146   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -1.5619   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579   -3.1890   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334   -2.3397   -2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -3.2451    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -1.8218    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -2.0747    2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    0.0706    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -0.1819   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877    3.3756   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    2.7652   -3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    2.1453   -3.9314 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 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 48 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  0
 44 45  1  1
 44 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 34 32  1  0
 32 33  1  1
 32 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 22 20  1  0
 20 21  1  6
 20  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 19  2  0
 19 18  1  0
 18 17  1  0
 17 16  2  0
  9  7  1  0
  7  8  1  1
  7  6  1  0
 44 46  1  0
 40 34  1  0
  7 32  1  0
 40 41  1  0
 14 20  1  0
 16 15  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  6 58  1  6
 47 90  1  0
 48 91  1  1
 51 92  1  0
 51 93  1  0
 51 94  1  0
 42 84  1  0
 42 85  1  0
 42 86  1  0
 43 87  1  0
 43 88  1  0
 45 89  1  0
 35 79  1  0
 35 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  6
 33 78  1  0
 27 74  1  6
 30 75  1  0
 30 76  1  0
 30 77  1  0
 22 70  1  6
 25 71  1  0
 25 72  1  0
 25 73  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
  9 60  1  6
 10 61  1  0
 10 62  1  0
 14 63  1  1
 19 66  1  0
 17 65  1  0
 16 64  1  0
  8 59  1  0
M  END


  Mrv1533004251510052D          

 52 58  0  0  0  0            999 V2000
    0.9815    3.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    1.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    1.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429    0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    1.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383   -0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    0.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -2.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -3.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -1.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -1.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -2.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -3.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368   -2.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -1.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -2.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -3.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    1.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968    0.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005   -1.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664   -1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    0.9018    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
  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  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 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
 44 45  1  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 46 50  1  0  0  0  0
 40 51  1  0  0  0  0
  6 51  1  0  0  0  0
 26 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240031

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1C2(O)C(OC(C)=O)C3(C)CC2(O)C2(COC(=O)CC32)C2(O)C(OC(C)=O)C(OC(C)=O)C3(C)C(CC(=O)OC3C3=COC=C3)C12O

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O17/c1-7-21(39)52-28-33(43)20-11-23(41)51-24(18-8-9-46-12-18)30(20,6)25(48-15(2)36)26(49-16(3)37)35(33,45)31-14-47-22(40)10-19(31)29(5)13-32(31,42)34(28,44)27(29)50-17(4)38/h8-9,12,19-20,24-28,42-45H,7,10-11,13-14H2,1-6H3

> <INCHI_KEY>
YYKJWXQRSPYWMW-UHFFFAOYSA-N

> <FORMULA>
C35H42O17

> <MOLECULAR_WEIGHT>
734.704

> <EXACT_MASS>
734.242199892

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.74082409412001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
-1.869153226999999

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.169549102807668

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.518159764909857

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8887602389231644

> <JCHEM_POLAR_SURFACE_AREA>
251.85999999999993

> <JCHEM_REFRACTIVITY>
163.4484

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.832   6.768   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.742   5.525   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.120   4.116   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.589   3.950   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.030   2.873   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.408   1.464   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.781   1.406   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.678   2.943   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.200   1.212   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.395   2.184   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.834   1.635   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.028   2.607   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.078   0.115   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.026  -0.398   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.498  -0.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.275   1.148   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.804  -0.017   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.321   0.250   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.313  -1.496   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.497  -2.661   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.338  -4.188   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.895  -4.698   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.603  -6.210   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.298  -3.648   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.190  -1.970   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.867  -1.183   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.283  -2.666   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.814  -2.397   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.236  -3.825   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.578  -5.560   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.605  -6.467   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.229  -4.431   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.339  -2.184   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.286  -3.399   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.708  -4.826   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.183  -5.039   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.655  -6.040   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.917  -0.757   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.865  -1.971   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.970   0.457   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.548   1.885   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.074   2.098   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.652   3.525   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.021   0.883   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.443  -0.544   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.390  -1.758   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.929  -1.706   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.454  -3.153   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.240  -4.101   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.964  -3.238   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.445   0.244   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.993   1.683   0.000  0.00  0.00           O+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   17                                             
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16   25                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16    7   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   25   26                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   14   19                                                  
CONECT   26   19   27   28   51                                             
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39   40   45                                             
CONECT   39   38                                                            
CONECT   40   38   41   51                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   38   46                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   46                                                       
CONECT   51   40    6   26   52                                             
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Value	Source
9,10,22-Tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0,.0,.0,.0,]docosan-18-yl propanoic acid	Generator
9,10,22-Tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoic acid	Generator

Chemical Formula

C₃₅H₄₂O₁₇

Average Mass

734.7040 Da

Monoisotopic Mass

734.24220 Da

IUPAC Name

9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate

Traditional Name

9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1C2(O)C(OC(C)=O)C3(C)CC2(O)C2(COC(=O)CC32)C2(O)C(OC(C)=O)C(OC(C)=O)C3(C)C(CC(=O)OC3C3=COC=C3)C12O

InChI Identifier

InChI=1S/C35H42O17/c1-7-21(39)52-28-33(43)20-11-23(41)51-24(18-8-9-46-12-18)30(20,6)25(48-15(2)36)26(49-16(3)37)35(33,45)31-14-47-22(40)10-19(31)29(5)13-32(31,42)34(28,44)27(29)50-17(4)38/h8-9,12,19-20,24-28,42-45H,7,10-11,13-14H2,1-6H3

InChI Key

YYKJWXQRSPYWMW-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 limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Mexicanolide
Prostaglandin skeleton
Steroid lactone
Eicosanoid
Hexacarboxylic acid or derivatives
2-oxosteroid
Oxosteroid
Steroid
Naphthopyran
Naphthalene
Delta valerolactone
Delta_valerolactone
Fatty acyl
Pyran
Oxane
Cyclic alcohol
Furan
Heteroaromatic compound
Tertiary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	0.85	ALOGPS
logP	-1.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.52	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	251.86 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	163.45 m³·mol⁻¹	ChemAxon
Polarizability	69.74 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

72754878

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate (NP0240031)

MOL for NP0240031 (9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate)

3D MOL for NP0240031 (9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate)

3D SDF for NP0240031 (9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate)

3D-SDF for NP0240031 (9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate)

PDB for NP0240031 (9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate)

3D PDB for NP0240031 (9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate)

SMILES for NP0240031 (9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate)

INCHI for NP0240031 (9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate)

Structure for NP0240031 (9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate)

3D Structure for NP0240031 (9,10,22-tris(acetyloxy)-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.0²,⁷.0⁷,²⁰.0⁸,¹⁷.0¹¹,¹⁶]docosan-18-yl propanoate)