NP-MRD: Showing NP-Card for 11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetate (NP0178023)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 15:56:40 UTC

Updated at

2022-09-03 15:56:41 UTC

NP-MRD ID

NP0178023

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetate

Description

11-Hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]Pentacos-3-en-24-yl acetate belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 11-Hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]Pentacos-3-en-24-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181502212D          

 37 43  0  0  0  0            999 V2000
   -1.1791    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    1.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    1.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    0.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024    1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456   -1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654   -0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265   -0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    0.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    2.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -1.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -2.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -1.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 18 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 31  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13 33  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END

     RDKit          3D

 85 91  0  0  0  0  0  0  0  0999 V2000
   -5.0424    1.2401    4.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169    0.3570    3.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -0.5152    3.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    0.4462    1.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -0.4131    0.8252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1147   -1.1277    0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1022   -0.9117   -1.1431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5703    0.5266   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306    0.4175   -0.2642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0271    1.7474    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341    1.7405    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444    1.1080    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485    0.4063   -1.0865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1919    1.3391   -2.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -0.5243   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    0.3569   -1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    1.1716   -0.4549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7814    1.1032    0.6903 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8266    2.3082    1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556   -0.1087    1.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0772    0.1143    2.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -0.7644    1.4875 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2784   -0.5453    0.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6781   -0.9048    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705   -2.2386    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -1.2350    2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    0.0548    0.3246 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8812   -0.2725    1.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    1.4956    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309    1.7639    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.8421   -0.2423 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7629    0.8358   -1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -0.3869   -0.7766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7438   -1.1781   -2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -1.8183   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795   -2.3084   -3.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480   -3.0446   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    2.3103    3.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1371    0.9943    4.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057    1.0538    5.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -1.1021    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732   -0.9604   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287    1.2407   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    0.6459   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    1.9415    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371    2.5679   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    2.2553    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    2.2113   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    1.7797   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    0.8409   -3.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -1.0232   -2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -1.3051   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -0.3448   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    0.9894   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940    2.2499   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    3.1736    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    1.9600    2.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    2.6420    1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -0.6173    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -1.8440    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353   -1.2402   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311   -2.0040   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -2.8169   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683   -2.7383    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266   -2.2948    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -0.6118    2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9041   -1.1881    2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067   -0.1932   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4445    0.5349    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    1.8625    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006    2.1586   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    1.4143    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474    2.8271    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -0.1810   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    1.4495   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900    1.3440   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -1.1574   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -0.5597   -2.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903   -1.9907   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -3.2100   -3.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693   -1.5275   -3.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -2.4502   -3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -2.9589   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -3.9713   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8619   -3.2339   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 31  1  0
 31 32  1  6
 31 30  1  0
 30 29  1  0
 29 27  1  0
 27 28  1  0
 27 24  1  0
 24 25  1  0
 24 26  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  1  1
 13 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
  9  5  1  0
 33  9  1  0
 35  7  1  0
 18 12  1  0
 18 17  1  0
 23 31  1  0
 20 22  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  1
  7 42  1  6
  8 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  6
 32 74  1  0
 32 75  1  0
 32 76  1  0
 30 72  1  0
 30 73  1  0
 29 70  1  0
 29 71  1  0
 27 68  1  6
 28 69  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 23 61  1  6
 22 60  1  1
 20 59  1  1
 19 56  1  0
 19 57  1  0
 19 58  1  0
 33 77  1  1
 34 78  1  0
 34 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
M  END


  Mrv1533004181502212D          

 37 43  0  0  0  0            999 V2000
   -1.1791    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    1.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    1.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    0.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024    1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456   -1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654   -0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265   -0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    0.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    2.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -1.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -2.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -1.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 18 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 31  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13 33  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0178023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1OC2CC11CC=C3C(C)(CCC4C5(C)CCC(O)C(C)(C)C5C5OC5C34C)C1CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O5/c1-17(33)35-26-32-14-10-18-29(6,20(32)15-27(2,3)22(16-32)36-26)12-9-19-30(7)13-11-21(34)28(4,5)24(30)23-25(37-23)31(18,19)8/h10,19-26,34H,9,11-16H2,1-8H3

> <INCHI_KEY>
ZLMMCVKSRGCZAX-UHFFFAOYSA-N

> <FORMULA>
C32H48O5

> <MOLECULAR_WEIGHT>
512.731

> <EXACT_MASS>
512.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.277914732475644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetate

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
5.064106280000001

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.705566159487272

> <JCHEM_PKA_STRONGEST_BASIC>
-2.927585361840266

> <JCHEM_POLAR_SURFACE_AREA>
68.29

> <JCHEM_REFRACTIVITY>
141.15869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -2.201   4.911   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.003   3.384   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.227   2.449   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.582   2.792   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.384   1.264   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.599   0.176   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.944  -1.301   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.143  -0.446   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.110   0.500   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.871   1.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.420   2.054   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.320   0.794   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.695  -0.614   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.072  -2.022   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.602  -1.858   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.133  -1.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.758  -0.287   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.289  -0.124   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.665  -1.532   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.196  -1.369   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.727  -1.206   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.352   0.202   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.883   0.365   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.445   1.446   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.828   2.123   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.018   2.926   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.914   1.283   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.007   2.528   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.100   3.773   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.475   2.365   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.851   0.957   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.944   2.202   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.144  -0.781   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.653  -2.328   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.074  -2.560   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.251  -4.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.093  -3.565   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    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   35                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5   10   33                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14   15   33                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19   20   27                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   18   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   30                                                       
CONECT   30   29   28   31                                                  
CONECT   31   30   12   17   32                                             
CONECT   32   31                                                            
CONECT   33   13    9   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34    7   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Value	Source
11-Hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0,.0,.0,.0,.0,]pentacos-3-en-24-yl acetic acid	Generator
11-Hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetic acid	Generator

Chemical Formula

C₃₂H₄₈O₅

Average Mass

512.7310 Da

Monoisotopic Mass

512.35017 Da

IUPAC Name

11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetate

Traditional Name

11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1OC2CC11CC=C3C(C)(CCC4C5(C)CCC(O)C(C)(C)C5C5OC5C34C)C1CC2(C)C

InChI Identifier

InChI=1S/C32H48O5/c1-17(33)35-26-32-14-10-18-29(6,20(32)15-27(2,3)22(16-32)36-26)12-9-19-30(7)13-11-21(34)28(4,5)24(30)23-25(37-23)31(18,19)8/h10,19-26,34H,9,11-16H2,1-8H3

InChI Key

ZLMMCVKSRGCZAX-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.94	ALOGPS
logP	5.06	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.71	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	141.16 m³·mol⁻¹	ChemAxon
Polarizability	59.28 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

72963539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetate (NP0178023)

MOL for NP0178023 (11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetate)

3D MOL for NP0178023 (11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetate)

3D SDF for NP0178023 (11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetate)

3D-SDF for NP0178023 (11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetate)

PDB for NP0178023 (11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetate)

3D PDB for NP0178023 (11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetate)

SMILES for NP0178023 (11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetate)

INCHI for NP0178023 (11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetate)

Structure for NP0178023 (11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetate)

3D Structure for NP0178023 (11-hydroxy-5,10,10,14,18,21,21-heptamethyl-7,23-dioxaheptacyclo[20.2.1.0¹,¹⁹.0⁴,¹⁸.0⁵,¹⁵.0⁶,⁸.0⁹,¹⁴]pentacos-3-en-24-yl acetate)