NP-MRD: Showing NP-Card for (3s,6s,9s,12s,15r,20as)-15-benzyl-1,7-dihydroxy-3-(hydroxymethyl)-6-isopropyl-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone (NP0252911)

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Record Information

Version

2.0

Created at

2022-09-07 16:36:06 UTC

Updated at

2022-09-07 16:36:06 UTC

NP-MRD ID

NP0252911

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,12s,15r,20as)-15-benzyl-1,7-dihydroxy-3-(hydroxymethyl)-6-isopropyl-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone

Description

Pullularin C belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on Pullularin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072218362D          

 55 58  0  0  1  0            999 V2000
   12.4915   -6.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0553   -5.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2308   -5.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4437   -4.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0075   -4.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830   -4.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7468   -3.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9222   -3.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861   -2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6137   -1.4865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1775   -0.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3904   -0.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297    0.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5180    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0818    2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    0.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    2.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    1.2869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6082    1.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837    1.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    0.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6424   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -0.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5388   -3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143   -3.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -3.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -2.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -3.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124   -2.9699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4486   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008   -2.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9646   -1.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -2.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6989   -2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1351   -2.8318    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 37 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
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 12 52  1  0  0  0  0
 52 53  2  0  0  0  0
 10 54  1  0  0  0  0
 54 55  2  0  0  0  0
  7 55  1  0  0  0  0
M  END

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
   11.0900    4.4793    1.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    4.0720    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7470    4.3641   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8888    3.4571    1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    3.0507    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529    1.6700    1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3717    1.0761    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4171    1.7796   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527    1.0908   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -0.2679   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -0.9862   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -1.2082   -0.4079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1118   -2.2066   -0.8706 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -3.0853   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641   -3.4809   -2.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -3.9728   -0.2132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6258   -5.3005   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -5.4677   -2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -5.9609   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -3.2013    0.2052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264   -2.1570    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -3.2628   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -2.4779   -1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517   -3.9769    0.1525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3506   -5.2770   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767   -5.7856   -0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3132   -3.1974   -0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7183   -2.0468    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9792   -1.6017   -0.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879   -1.0222    0.7972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3945   -1.1325    2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5462   -0.2003    2.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265    0.5891    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3738    0.3341    0.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760    1.1665   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519    1.7254   -1.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579    1.4966   -0.5840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7938    2.2452    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    3.5258    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891    4.6727    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    5.8797    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099    5.9455    1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510    4.8083    1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806    3.6068    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    0.4289   -0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    0.3495   -1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -0.6008   -2.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691    1.2790   -1.5492 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5654    1.4001   -2.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    1.1325   -0.4597 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    2.4367    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    0.0348    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    0.1352    1.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787   -0.9738   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179   -0.2830    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5448    3.6038    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    5.3139    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8581    4.8397    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5798    3.4028   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8747    5.0594   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6442    4.8867   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9733    3.2417    2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    3.4281   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840    3.5267    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    2.8534   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    1.7087   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   -0.4044   -2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039   -2.0086   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -1.6689    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -3.7469   -3.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -4.0742    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -5.9338    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585   -6.4340   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -5.6938   -2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -4.7068   -2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -6.2973    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -5.2146   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779   -6.8138   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025   -2.1076    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487   -1.1736    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -2.5139    2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -4.3479    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -6.0116   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694   -5.1126   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8868   -6.4762   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3134   -1.9129   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015   -1.1142    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5510   -0.8435    2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543   -2.2002    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4422    0.4260    3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4851   -0.8174    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7717    1.6495    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5231    0.3529    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878    2.3234   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197    1.5953    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    2.4460    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    4.6735   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    6.7937   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310    6.8909    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0932    4.8468    2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8559    2.6924    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    2.2928   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9684   -0.8552    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  2  3
  2  1  1  0
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 43100  1  0
 44101  1  0
 48102  1  1
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 49105  1  0
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  1 56  1  0
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  1 58  1  0
  3 59  1  0
  3 60  1  0
  3 61  1  0
 55110  1  0
 54109  1  0
 15 70  1  0
M  END


  Mrv1652309072218362D          

 55 58  0  0  1  0            999 V2000
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   12.4437   -4.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0075   -4.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7468   -3.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9222   -3.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861   -2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6137   -1.4865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5180    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0818    2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    0.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0444    1.2869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6082    1.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837    1.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8315    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6424   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -0.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5388   -3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143   -3.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -3.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -2.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -3.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9646   -1.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -2.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6989   -2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1351   -2.8318    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 37 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
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 12 52  1  0  0  0  0
 52 53  2  0  0  0  0
 10 54  1  0  0  0  0
 54 55  2  0  0  0  0
  7 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252911

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1N(C)C(=O)[C@H](CO)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)OC(=O)[C@H](C)N(C)C(=O)[C@H](CC2=CC=C(OCC=C(C)C)C=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H55N5O9/c1-25(2)19-21-54-30-17-15-29(16-18-30)22-31-38(50)44(6)27(5)41(53)55-34(23-28-12-9-8-10-13-28)40(52)46-20-11-14-33(46)36(48)43-32(24-47)39(51)45(7)35(26(3)4)37(49)42-31/h8-10,12-13,15-19,26-27,31-35,47H,11,14,20-24H2,1-7H3,(H,42,49)(H,43,48)/t27-,31-,32-,33-,34+,35-/m0/s1

> <INCHI_KEY>
USJIVQZWXRFTGT-AHBRDIEGSA-N

> <FORMULA>
C41H55N5O9

> <MOLECULAR_WEIGHT>
761.917

> <EXACT_MASS>
761.399978371

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.7176880621312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15R,20aS)-15-benzyl-1,7-dihydroxy-3-(hydroxymethyl)-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-6-(propan-2-yl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone

> <JCHEM_LOGP>
3.734640467948851

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.835521728229182

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.222127034945296

> <JCHEM_PKA_STRONGEST_BASIC>
2.5555806929835674

> <JCHEM_POLAR_SURFACE_AREA>
181.86999999999998

> <JCHEM_REFRACTIVITY>
205.71920000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15R,20aS)-15-benzyl-1,7-dihydroxy-3-(hydroxymethyl)-6-isopropyl-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3H,6H,9H,12H,15H,18H,19H,20H,20aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      23.318 -11.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.503 -10.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.964 -10.618   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.228  -9.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.414  -7.900   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      20.875  -7.952   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      20.061  -6.645   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.522  -6.696   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.707  -5.389   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.432  -4.030   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.618  -2.723   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.079  -2.775   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      15.265  -1.468   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      15.990  -0.109   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.529  -0.057   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.175   1.198   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.900   2.557   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.086   3.864   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.439   2.608   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      13.636   1.147   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      12.911  -0.212   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.822   2.454   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.547   3.812   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.283   2.402   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.469   3.709   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.930   3.658   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      10.558   1.044   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       9.019   0.992   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.205   2.299   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.294  -0.367   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.799  -0.737   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.690  -2.273   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.904  -2.803   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.108  -1.674   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.383  -3.033   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.844  -3.084   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.197  -4.340   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.472  -5.698   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.933  -5.750   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.208  -7.109   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.669  -7.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.855  -5.853   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.580  -4.494   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.119  -4.443   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.737  -4.288   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.551  -5.595   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.826  -6.954   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.090  -5.544   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.904  -6.851   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      13.815  -4.185   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      13.001  -2.878   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.354  -4.134   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      16.168  -5.441   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      19.971  -3.979   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.786  -5.286   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   55                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   54                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   52                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   30   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   37   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   12   53                                                  
CONECT   53   52                                                            
CONECT   54   10   55                                                       
CONECT   55   54    7                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₅N₅O₉

Average Mass

761.9170 Da

Monoisotopic Mass

761.39998 Da

IUPAC Name

(3S,6S,9S,12S,15R,20aS)-15-benzyl-1,7-dihydroxy-3-(hydroxymethyl)-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-6-(propan-2-yl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone

Traditional Name

(3S,6S,9S,12S,15R,20aS)-15-benzyl-1,7-dihydroxy-3-(hydroxymethyl)-6-isopropyl-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3H,6H,9H,12H,15H,18H,19H,20H,20aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1N(C)C(=O)[C@H](CO)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)OC(=O)[C@H](C)N(C)C(=O)[C@H](CC2=CC=C(OCC=C(C)C)C=C2)N=C1O

InChI Identifier

InChI=1S/C41H55N5O9/c1-25(2)19-21-54-30-17-15-29(16-18-30)22-31-38(50)44(6)27(5)41(53)55-34(23-28-12-9-8-10-13-28)40(52)46-20-11-14-33(46)36(48)43-32(24-47)39(51)45(7)35(26(3)4)37(49)42-31/h8-10,12-13,15-19,26-27,31-35,47H,11,14,20-24H2,1-7H3,(H,42,49)(H,43,48)/t27-,31-,32-,33-,34+,35-/m0/s1

InChI Key

USJIVQZWXRFTGT-AHBRDIEGSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolide
Macrolactam
Alpha-amino acid or derivatives
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Lactone
Secondary carboxylic acid amide
Lactam
Carboxylic acid ester
Carboxamide group
Carboxylic acid derivative
Oxacycle
Azacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
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	3.73	ChemAxon
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	2.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	181.87 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	205.72 m³·mol⁻¹	ChemAxon
Polarizability	79.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

28648043

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24762356

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,12s,15r,20as)-15-benzyl-1,7-dihydroxy-3-(hydroxymethyl)-6-isopropyl-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone (NP0252911)

MOL for NP0252911 ((3s,6s,9s,12s,15r,20as)-15-benzyl-1,7-dihydroxy-3-(hydroxymethyl)-6-isopropyl-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

3D MOL for NP0252911 ((3s,6s,9s,12s,15r,20as)-15-benzyl-1,7-dihydroxy-3-(hydroxymethyl)-6-isopropyl-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

3D SDF for NP0252911 ((3s,6s,9s,12s,15r,20as)-15-benzyl-1,7-dihydroxy-3-(hydroxymethyl)-6-isopropyl-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

3D-SDF for NP0252911 ((3s,6s,9s,12s,15r,20as)-15-benzyl-1,7-dihydroxy-3-(hydroxymethyl)-6-isopropyl-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

PDB for NP0252911 ((3s,6s,9s,12s,15r,20as)-15-benzyl-1,7-dihydroxy-3-(hydroxymethyl)-6-isopropyl-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

3D PDB for NP0252911 ((3s,6s,9s,12s,15r,20as)-15-benzyl-1,7-dihydroxy-3-(hydroxymethyl)-6-isopropyl-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

SMILES for NP0252911 ((3s,6s,9s,12s,15r,20as)-15-benzyl-1,7-dihydroxy-3-(hydroxymethyl)-6-isopropyl-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

INCHI for NP0252911 ((3s,6s,9s,12s,15r,20as)-15-benzyl-1,7-dihydroxy-3-(hydroxymethyl)-6-isopropyl-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

Structure for NP0252911 ((3s,6s,9s,12s,15r,20as)-15-benzyl-1,7-dihydroxy-3-(hydroxymethyl)-6-isopropyl-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

3D Structure for NP0252911 ((3s,6s,9s,12s,15r,20as)-15-benzyl-1,7-dihydroxy-3-(hydroxymethyl)-6-isopropyl-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)