NP-MRD: Showing NP-Card for 8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol (NP0171664)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 08:16:12 UTC

Updated at

2022-09-03 08:16:12 UTC

NP-MRD ID

NP0171664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol

Description

8,19-Dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. 8,19-Dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513182D          

 42 44  0  0  0  0            999 V2000
   -0.2713   -0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8338    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -0.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6577    0.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460   -1.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964   -2.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -3.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2555   -4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0044   -3.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6786   -4.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4275   -3.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -4.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -4.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -4.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -4.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -4.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -3.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985   -4.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -2.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -1.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -1.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873   -2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454   -3.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9004   -1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 14 42  1  0  0  0  0
M  END

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
    8.2380    0.0950    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8772   -0.7748   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -1.1579   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    0.0998   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   -0.1805   -0.1982 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6710   -1.0209   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -2.4169   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -2.3709   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -3.6795   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943   -4.3269    0.0864 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2341   -5.5800    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -4.7102   -0.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0722   -5.4439   -1.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -3.4921    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -3.1308    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -1.9840    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -1.9745    2.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018   -1.1624    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   -1.5297   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -0.9328   -2.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233   -2.6677   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5041    0.0567    0.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9165   -0.2232   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7487    1.0099    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1345    0.7315   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0092    0.3605   -1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    1.3875    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    1.5359    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    2.8873   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    3.1351    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492    4.5963    0.9079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2292    5.4949    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    4.8437    0.8640 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5105    5.5642    2.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428    3.5697    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    3.2748   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576    2.0739   -0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    2.1772   -2.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282    1.1069    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494    1.3856    1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    0.6871    2.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205    2.6162    1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4912    0.0480    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1973   -0.2677    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4199    1.1598    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974   -0.2173   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5106   -1.7000   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -1.7581    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578   -1.7502   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    0.7187    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955    0.6837   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -0.9701    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503   -1.1151   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.5742   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -3.0935   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -2.8278   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   -2.0559    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -1.5903   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -3.5640   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -4.3580   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -3.6035    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -6.3584   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0187   -5.7980    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -5.3631    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -5.5581    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -5.5068   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744   -3.5891    2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -1.7700    3.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -1.2940   -2.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -2.7000   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7733    0.3533    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3744   -1.0357    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261   -0.4684   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3205    1.8815   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8123    1.3451    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7760    1.6442   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5943   -0.1201    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2742    1.0217   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0098    0.4845   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6847   -0.7163   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630    2.1836    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047    1.4771   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    0.7955   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    1.4130    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684    3.6424    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667    2.8696   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    2.7118    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    2.5337    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    4.8153    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604    5.5849    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871    6.5226    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    5.1482   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    5.6628    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815    6.1195    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    3.8705   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.3489   -3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    0.1907    3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    2.5632    2.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 39  5  1  0
 21 14  1  0
 42 35  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  1
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  1
 11 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  1
 13 66  1  0
 15 67  1  0
 17 68  1  0
 22 71  1  1
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  1
 32 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  6
 34 94  1  0
 36 95  1  0
 38 96  1  0
 41 97  1  0
 42 98  1  0
 20 69  1  0
 21 70  1  0
M  END


  Mrv1533004161513182D          

 42 44  0  0  0  0            999 V2000
   -0.2713   -0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8338    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -0.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6577    0.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460   -1.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964   -2.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -3.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2555   -4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0044   -3.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6786   -4.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4275   -3.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -4.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -4.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -4.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -4.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -4.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -3.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985   -4.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -2.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -1.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -1.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873   -2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454   -3.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9004   -1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 14 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0171664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC1CCCCC(C)C(O)C2=CC(O)=C(C(CCCC)CCCCC(C)C(O)C3=CC(O)=C1C(O)=C3)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O6/c1-5-7-15-25-17-11-9-13-23(3)36(42)28-21-31(39)34(32(40)22-28)26(16-8-6-2)18-12-10-14-24(4)35(41)27-19-29(37)33(25)30(38)20-27/h19-26,35-42H,5-18H2,1-4H3

> <INCHI_KEY>
JCKOOZUMKBNWSJ-UHFFFAOYSA-N

> <FORMULA>
C36H56O6

> <MOLECULAR_WEIGHT>
584.838

> <EXACT_MASS>
584.407689523

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.18500419615248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol

> <ALOGPS_LOGP>
6.58

> <JCHEM_LOGP>
9.81392444866667

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.875015639723076

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.310091971679684

> <JCHEM_PKA_STRONGEST_BASIC>
-3.162853043330264

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
171.2874

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -0.506  -0.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.892   0.406   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.150  -0.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.548   0.164   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.806  -0.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.858   0.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.236   1.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.819   1.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.411   1.306   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.849   0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.756   1.808   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.990  -0.573   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.294   0.245   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.526  -2.123   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.108  -2.782   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.887  -4.312   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.447  -4.856   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.081  -5.327   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.285  -6.735   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.544  -7.623   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.942  -6.977   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.200  -7.865   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.598  -7.219   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.234  -7.948   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.856  -8.754   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.272  -9.024   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.681  -8.766   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.243  -8.023   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.335  -9.268   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.102  -6.886   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.797  -7.704   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.566  -5.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.344  -4.317   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.555  -2.767   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.327  -1.839   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.011  -2.132   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.204  -3.147   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.645  -2.603   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.983  -4.678   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.536  -4.692   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.765  -5.621   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.747  -3.142   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   42                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   40                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    5   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32                                                       
CONECT   40   18   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   14                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆O₆

Average Mass

584.8380 Da

Monoisotopic Mass

584.40769 Da

IUPAC Name

8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol

Traditional Name

8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol

CAS Registry Number

Not Available

SMILES

CCCCC1CCCCC(C)C(O)C2=CC(O)=C(C(CCCC)CCCCC(C)C(O)C3=CC(O)=C1C(O)=C3)C(O)=C2

InChI Identifier

InChI=1S/C36H56O6/c1-5-7-15-25-17-11-9-13-23(3)36(42)28-21-31(39)34(32(40)22-28)26(16-8-6-2)18-12-10-14-24(4)35(41)27-19-29(37)33(25)30(38)20-27/h19-26,35-42H,5-18H2,1-4H3

InChI Key

JCKOOZUMKBNWSJ-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 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	6.58	ALOGPS
logP	9.81	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	171.29 m³·mol⁻¹	ChemAxon
Polarizability	68.19 Å³	ChemAxon
Number of Rings	3	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

14586291

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol (NP0171664)

MOL for NP0171664 (8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol)

3D MOL for NP0171664 (8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol)

3D SDF for NP0171664 (8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol)

3D-SDF for NP0171664 (8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol)

PDB for NP0171664 (8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol)

3D PDB for NP0171664 (8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol)

SMILES for NP0171664 (8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol)

INCHI for NP0171664 (8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol)

Structure for NP0171664 (8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol)

3D Structure for NP0171664 (8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol)