NP-MRD: Showing NP-Card for methyl 24-hydroxy-19-methoxy-9-oxo-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate (NP0185573)

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Record Information

Version

2.0

Created at

2022-09-04 01:02:17 UTC

Updated at

2022-09-04 01:02:17 UTC

NP-MRD ID

NP0185573

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 24-hydroxy-19-methoxy-9-oxo-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate

Description

Methyl 24-hydroxy-19-methoxy-9-oxo-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]Pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]Docosane]-2',4',6',9',18(23),19,21-heptaene-10'-carboxylate belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. methyl 24-hydroxy-19-methoxy-9-oxo-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate is found in Tabernaemontana sphaerocarpa. Methyl 24-hydroxy-19-methoxy-9-oxo-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]Pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]Docosane]-2',4',6',9',18(23),19,21-heptaene-10'-carboxylate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191517392D          

 54 66  0  0  0  0            999 V2000
    1.8681   -9.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -8.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -7.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -8.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -7.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -6.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760   -6.6452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -5.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -4.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -5.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -5.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045   -4.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -4.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -4.6986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -4.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -5.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -3.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -2.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516   -2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -1.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844   -1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609   -2.6148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906   -3.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856   -4.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   -3.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3051   -4.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -4.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5923   -5.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2339   -5.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4112   -5.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   -6.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -6.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468   -5.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573   -5.0452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -5.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -4.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   -5.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -6.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482   -7.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764   -6.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683   -6.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933   -6.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -5.5048    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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  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
 27 28  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
 31 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
 23 35  1  0  0  0  0
 31 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 19 45  1  0  0  0  0
 44 46  1  0  0  0  0
 21 46  1  0  0  0  0
 34 46  1  0  0  0  0
 46 47  1  0  0  0  0
 19 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
  5 53  1  0  0  0  0
 52 54  1  0  0  0  0
 14 54  1  0  0  0  0
 17 54  1  0  0  0  0
M  END

     RDKit          3D

102114  0  0  0  0  0  0  0  0999 V2000
    7.4635    3.9454    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881    2.8512    1.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365    3.0073    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    4.2204    0.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336    1.9001    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799    0.6651    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.1219    0.9807 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441   -1.2864    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647   -2.2070    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563   -3.4644    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138   -3.8176   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -2.8756   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -1.6270    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -0.4948    0.5404 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2000   -0.8923    1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -1.4672    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -0.5208    0.3361 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -0.6692   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    0.7686   -0.9620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4103    1.4524    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676    1.3639    0.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1402    0.4263    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311   -0.0439    1.8049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6169   -1.5451    1.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576   -1.9572    3.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -2.9960    3.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112   -0.9773    3.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750    0.1071    3.2382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5532   -0.1485    3.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3474    0.5916    2.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8039    0.3363    0.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3430    1.1733   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    1.5256   -1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718    0.6745   -0.5025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1478   -0.6402   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101   -1.6263   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331   -2.8191   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211   -3.0017   -2.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -2.0637   -2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212   -2.3009   -3.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -3.5237   -3.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -0.8865   -1.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    0.2203   -1.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    0.5972   -2.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    1.1727   -0.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7643    2.3988   -1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    0.7263    0.9491 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3538    1.3446   -1.5384 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3800    2.6639   -1.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    2.7610   -2.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.7040   -1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    1.2038   -0.7953 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8716    2.1347    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -0.2525   -0.4411 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2609    3.7301    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8570    4.7788    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    0.5754    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0516   -1.9574    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -4.1715    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -4.8035   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -3.2038   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    0.0057    2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -1.6371    2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645   -2.5133    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -1.3436    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -1.1029   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   -1.2744   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    2.5185    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    1.0227    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    2.3896    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    0.9640    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -0.4608    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -1.9679    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436   -1.9324    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    1.0774    3.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9174    0.1780    4.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7597   -1.2343    3.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4109    1.6735    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737    0.1667    2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1289    0.6631   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7596    2.0840    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    1.3138   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316    2.5785   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621   -1.4860   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070   -3.5744   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175   -3.9300   -3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53101  1  0
 54102  1  6
M  END


  Mrv1533004191517392D          

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M  END
> <DATABASE_ID>
NP0185573

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2NC3=CC=CC=C3C22CCN3CC4(CC5CC67CC(=O)OC6CCN6CCC8(C76)C6=CC=CC(OC)=C6N(C4)C58O)C4OCCC4(C1)C23

> <INCHI_IDENTIFIER>
InChI=1S/C43H48N4O7/c1-51-29-9-5-7-27-32(29)47-23-38(18-24-19-40-21-31(48)54-30(40)10-14-45-16-12-42(27,36(40)45)43(24,47)50)22-46-15-11-41-26-6-3-4-8-28(26)44-33(41)25(34(49)52-2)20-39(35(41)46)13-17-53-37(38)39/h3-9,24,30,35-37,44,50H,10-23H2,1-2H3

> <INCHI_KEY>
RWRDIJCXMDTYOZ-UHFFFAOYSA-N

> <FORMULA>
C43H48N4O7

> <MOLECULAR_WEIGHT>
732.878

> <EXACT_MASS>
732.352299902

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
79.01420389265397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 24-hydroxy-19-methoxy-9-oxo-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.4074018616666653

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.08188890569139

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.405940376469552

> <JCHEM_PKA_STRONGEST_BASIC>
9.99490155430183

> <JCHEM_POLAR_SURFACE_AREA>
113.04

> <JCHEM_REFRACTIVITY>
200.40589999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 24-hydroxy-19-methoxy-9-oxo-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       3.487 -17.331   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.814 -15.826   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.674 -14.790   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.207 -15.260   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.001 -13.285   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.861 -12.250   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.329 -12.404   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.292 -10.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.754 -10.512   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.068  -9.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.919  -7.979   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.544  -8.462   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.857  -9.969   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.188 -10.745   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.502  -9.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.651  -7.995   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.981  -8.771   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.448  -8.301   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.588  -9.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.634  -7.797   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.991  -7.068   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.912  -5.946   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.394  -4.800   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.916  -5.231   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.049  -3.958   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.510  -3.911   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.992  -2.740   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.441  -3.261   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.798  -2.532   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.107  -3.342   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      12.060  -4.881   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      13.049  -6.452   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.107  -7.670   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.657  -7.149   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.704  -5.610   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.770  -8.214   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.305  -8.100   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.172  -9.373   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.503 -10.760   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.968 -10.874   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.299 -12.261   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.763 -12.376   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.101  -9.601   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       9.254  -9.418   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       7.897 -10.147   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.301  -7.878   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.944  -8.607   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.261 -10.841   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.161 -12.091   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.250 -13.333   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.996 -12.914   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.794 -11.311   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.467 -12.816   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.654 -10.276   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   53                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    6   15   54                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   54                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   45   48                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   46                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28   35                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   46                                             
CONECT   35   34   23   31                                                  
CONECT   36   34   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   36   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   19                                                       
CONECT   46   44   21   34   47                                             
CONECT   47   46                                                            
CONECT   48   19   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   48   53   54                                             
CONECT   53   52    5                                                       
CONECT   54   52   14   17                                                  
MASTER        0    0    0    0    0    0    0    0   54    0  132    0
END

View in JSmol

Synonyms

Value	Source
Methyl 24-hydroxy-19-methoxy-9-oxo-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1,.0,.0,.0,.0,]pentacosane-15,17'-hexacyclo[10.9.1.0,.0,.0,.0,]docosane]-2',4',6',9',18(23),19,21-heptaene-10'-carboxylic acid	Generator

Chemical Formula

C₄₃H₄₈N₄O₇

Average Mass

732.8780 Da

Monoisotopic Mass

732.35230 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2NC3=CC=CC=C3C22CCN3CC4(CC5CC67CC(=O)OC6CCN6CCC8(C76)C6=CC=CC(OC)=C6N(C4)C58O)C4OCCC4(C1)C23

InChI Identifier

InChI=1S/C43H48N4O7/c1-51-29-9-5-7-27-32(29)47-23-38(18-24-19-40-21-31(48)54-30(40)10-14-45-16-12-42(27,36(40)45)43(24,47)50)22-46-15-11-41-26-6-3-4-8-28(26)44-33(41)25(34(49)52-2)20-39(35(41)46)13-17-53-37(38)39/h3-9,24,30,35-37,44,50H,10-23H2,1-2H3

InChI Key

RWRDIJCXMDTYOZ-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
Tabernaemontana sphaerocarpa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

Not Available

Direct Parent

Benzopyrans

Alternative Parents

Substituents

Benzopyran
Delta valerolactone
Delta_valerolactone
Oxane
Furan
Heteroaromatic compound
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	3.44	ALOGPS
logP	2.41	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.41	ChemAxon
pKa (Strongest Basic)	9.99	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.04 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	200.41 m³·mol⁻¹	ChemAxon
Polarizability	79.01 Å³	ChemAxon
Number of Rings	13	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

301817

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0185573 (methyl 24-hydroxy-19-methoxy-9-oxo-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate)

PDB for NP0185573 (methyl 24-hydroxy-19-methoxy-9-oxo-8,15'-dioxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,⁴.0⁷,¹¹.0¹⁷,²⁴.0¹⁸,²³.0¹¹,²⁵]pentacosane-15,17'-hexacyclo[10.9.1.0¹,⁹.0²,⁷.0¹²,¹⁶.0¹⁹,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate)