NP-MRD: Showing NP-Card for 2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate (NP0287633)

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Record Information

Version

2.0

Created at

2022-09-09 16:53:28 UTC

Updated at

2022-09-09 16:53:28 UTC

NP-MRD ID

NP0287633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate

Description

2,7,9,10,13-Pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]Pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. 2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate is found in Taxus canadensis and Taxus cuspidata. 2,7,9,10,13-Pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]Pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201506012D          

 55 58  0  0  0  0            999 V2000
   -4.0950   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    0.3377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700    1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -0.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    0.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325   -1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -1.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325   -2.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -3.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -1.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -1.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -2.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -2.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -3.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -3.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -4.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -4.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -2.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335   -3.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -4.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -3.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -5.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -3.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -2.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -0.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -2.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -3.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7450    2.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    2.4811    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  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
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  2  0  0  0  0
 33 42  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 30 49  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
M  END

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
    1.5668    1.5028    1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    0.4525    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -0.6771    0.3085 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7081   -0.2711   -0.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783   -0.2342   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004   -0.6174    0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    0.1935   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4671    0.1217   -0.6434 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5801    0.2319   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   -0.9040   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2304   -0.8076   -3.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7118    0.4055   -3.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1157    1.5244   -2.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843    1.4337   -2.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6195    0.9075    0.4934 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944    2.2933    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9990    0.2836    1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -1.8007   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -1.8742    1.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5073   -3.1751    1.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -3.8439    2.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -5.2714    2.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532   -3.2822    3.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -0.8631    0.8976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8199   -0.8619    2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -1.3196   -0.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4446   -2.7080    0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323   -3.7070   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -5.1606   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -3.3489   -1.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208   -0.8816   -0.2498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5288   -1.4178    0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4240   -2.4010    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3280   -2.8691    1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -2.9600   -0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348    0.3871   -0.7012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1882    0.2455   -1.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999    1.1841    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2382    0.7935    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580    2.2882    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1917    3.3492    1.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5778    3.3646    2.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4550    4.4832    2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    2.4703    3.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    2.3807    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    2.0001   -0.4533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9938    1.2495   -0.4879 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1084    2.0803   -0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053    1.8642   -2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    2.6989   -2.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    0.8657   -2.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    0.4615    0.7251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3115    1.4140   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2824    2.5788   -1.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    1.0176   -2.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    2.3517    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332    1.4683    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -1.0001    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464    1.1483   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411   -0.5885   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5143   -0.9687   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8083   -1.8560   -1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6774   -1.7028   -3.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5293    0.4797   -4.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596    2.5016   -3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760    2.3523   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4249    2.9024    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546    2.7515   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609    2.5720    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2519   -0.7866    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    0.7639    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728    0.4302    2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407   -1.7617   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -2.7424    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -1.5763    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -5.3303    3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -5.8499    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -5.7508    3.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188   -1.8213    2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -0.4817    2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -0.1092    2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -1.3504   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692   -5.3644    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -5.7367   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484   -5.5557   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207   -1.5751   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4668   -3.9492    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3152   -2.3796    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528   -2.5137    2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562   -0.6866   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7781    0.0986    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040    1.6793    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869    0.3303    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5206    4.2313    2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3085    4.6003    4.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1438    5.4229    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    1.8238    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    3.4592    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    2.9979   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    0.5071   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    2.8950   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    2.1160   -3.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    3.5693   -3.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    1.1417    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217    3.5381   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3261    2.3282   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140    2.8013   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306    1.0509   -3.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    1.8319   -3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    0.0228   -2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 17  1  0
 15  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
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  3 18  1  0
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 21 22  1  0
 21 23  2  0
 19 24  1  0
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 40 38  2  0
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 36 31  1  0
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 31 26  1  0
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 36 53  1  0
 53 54  1  0
 53 55  1  0
 52  2  1  0
  2  1  2  3
  8  9  1  0
  9 10  2  0
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 12 13  1  0
 13 14  2  0
  2  3  1  0
 14  9  1  0
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 53 46  1  0
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 17 70  1  0
 17 71  1  0
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  8 61  1  1
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  3 58  1  1
 18 73  1  0
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 22 78  1  0
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 25 80  1  0
 25 81  1  0
 52104  1  1
 47100  1  6
 50101  1  0
 50102  1  0
 50103  1  0
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 45 97  1  0
 45 98  1  0
 43 94  1  0
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 39 91  1  0
 39 92  1  0
 39 93  1  0
 37 90  1  0
 31 86  1  6
 34 87  1  0
 34 88  1  0
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 26 82  1  6
 29 83  1  0
 29 84  1  0
 29 85  1  0
 54105  1  0
 54106  1  0
 54107  1  0
 55108  1  0
 55109  1  0
 55110  1  0
  1 56  1  0
  1 57  1  0
 10 62  1  0
 11 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
M  END


  Mrv1533004201506012D          

 55 58  0  0  0  0            999 V2000
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   -5.3325    0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700    1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -0.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    0.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325   -1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -1.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325   -2.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2700   -3.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -1.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2210   -2.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335   -3.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -4.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -3.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -5.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -3.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -2.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -0.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -2.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -3.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7450    2.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    2.4811    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  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
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  2  0  0  0  0
 33 42  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 30 49  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)C(CC(=O)OC1CC(OC(C)=O)C2(C)C(C(OC(C)=O)C3CC(OC(C)=O)=C(C)C(O)(C(OC(C)=O)C2OC(C)=O)C3(C)C)C1=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H55NO13/c1-21-31(55-34(48)19-30(42(11)12)28-16-14-13-15-17-28)20-33(51-24(4)44)40(10)35(21)36(52-25(5)45)29-18-32(50-23(3)43)22(2)41(49,39(29,8)9)38(54-27(7)47)37(40)53-26(6)46/h13-17,29-31,33,35-38,49H,1,18-20H2,2-12H3

> <INCHI_KEY>
WKBGGGLQBJFAIE-UHFFFAOYSA-N

> <FORMULA>
C41H55NO13

> <MOLECULAR_WEIGHT>
769.885

> <EXACT_MASS>
769.367340835

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
81.05926908285365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
2.258737266333334

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.752302718466712

> <JCHEM_PKA_STRONGEST_BASIC>
8.503214289677226

> <JCHEM_POLAR_SURFACE_AREA>
181.26999999999998

> <JCHEM_REFRACTIVITY>
196.23699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -7.644  -0.703   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -8.414   0.630   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -9.954   0.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.644   1.964   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.104   1.964   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.334   0.630   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.104  -0.703   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.794   0.630   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.024  -0.703   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.794  -2.037   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.024  -3.371   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.794  -4.704   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.334  -4.704   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.104  -6.038   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.104  -3.371   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.484  -3.371   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.399  -4.610   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.021  -4.872   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.193  -5.871   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.912  -7.386   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.461  -7.900   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.084  -8.386   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.412  -5.576   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.249  -7.107   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.494  -8.014   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.901  -7.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.330  -9.546   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.994  -5.182   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.130  -6.716   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.607  -5.290   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.590  -4.055   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.907  -2.633   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.310  -2.379   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.856  -1.643   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.027  -0.112   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.438   0.505   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.609   2.035   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.678  -0.409   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.714  -2.037   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.484  -0.703   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.714   0.630   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.028  -3.767   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.676  -3.029   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.546  -4.185   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.120  -4.228   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.035  -2.989   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.419  -1.577   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.565  -3.161   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.230  -6.699   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.414   3.298   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.954   3.298   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.724   4.631   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.954   5.965   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.414   5.965   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.644   4.631   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   40                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18   39                                             
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   30   42                                             
CONECT   29   28                                                            
CONECT   30   28   31   49                                                  
CONECT   31   30   32   45                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   16   40                                                  
CONECT   40   39    9   41                                                  
CONECT   41   40                                                            
CONECT   42   33   28   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   31   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   30                                                            
CONECT   50    4   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Value	Source
2,7,9,10,13-Pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0,]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoic acid	Generator
2,7,9,10,13-Pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoic acid	Generator

Chemical Formula

C₄₁H₅₅NO₁₃

Average Mass

769.8850 Da

Monoisotopic Mass

769.36734 Da

IUPAC Name

2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate

Traditional Name

2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate

CAS Registry Number

Not Available

SMILES

CN(C)C(CC(=O)OC1CC(OC(C)=O)C2(C)C(C(OC(C)=O)C3CC(OC(C)=O)=C(C)C(O)(C(OC(C)=O)C2OC(C)=O)C3(C)C)C1=C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C41H55NO13/c1-21-31(55-34(48)19-30(42(11)12)28-16-14-13-15-17-28)20-33(51-24(4)44)40(10)35(21)36(52-25(5)45)29-18-32(50-23(3)43)22(2)41(49,39(29,8)9)38(54-27(7)47)37(40)53-26(6)46/h13-17,29-31,33,35-38,49H,1,18-20H2,2-12H3

InChI Key

WKBGGGLQBJFAIE-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
Taxus canadensis	LOTUS Database	35616633
Taxus cuspidata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Taxane diterpenoid
Hexacarboxylic acid or derivatives
Fatty acid ester
Aralkylamine
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Enol ester
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.89	ALOGPS
logP	2.26	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	8.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	181.27 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	196.24 m³·mol⁻¹	ChemAxon
Polarizability	81.06 Å³	ChemAxon
Number of Rings	4	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

75013154

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate (NP0287633)

MOL for NP0287633 (2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate)

3D MOL for NP0287633 (2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate)

3D SDF for NP0287633 (2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate)

3D-SDF for NP0287633 (2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate)

PDB for NP0287633 (2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate)

3D PDB for NP0287633 (2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate)

SMILES for NP0287633 (2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate)

INCHI for NP0287633 (2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate)

Structure for NP0287633 (2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate)

3D Structure for NP0287633 (2,7,9,10,13-pentakis(acetyloxy)-11-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-12-en-5-yl 3-(dimethylamino)-3-phenylpropanoate)