NP-MRD: Showing NP-Card for (17e,19e,21e,23e,25e)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (NP0308653)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 02:35:49 UTC

Updated at

2022-09-11 02:35:49 UTC

NP-MRD ID

NP0308653

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(17e,19e,21e,23e,25e)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

Description

(17E,19E,21E,23E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on (17E,19E,21E,23E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112204352D          

 40 40  0  0  0  0            999 V2000
    3.3196    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069    4.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741    3.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    3.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014    4.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    3.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    4.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    2.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4358    2.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    2.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0084    1.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -1.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -1.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7263   -2.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -3.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990   -4.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -5.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -4.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -4.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -3.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -2.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    0.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    3.3142    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

     RDKit          3D

 92 92  0  0  0  0  0  0  0  0999 V2000
    2.4857    1.3639    2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    0.6433    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    0.5066    0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3476   -0.1222   -0.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -0.8330   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -0.4666   -1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847   -2.1321   -0.1244 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5936   -3.0588   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   -2.7993    0.0883 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5007   -4.0669    0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -2.9404   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -3.9912   -1.0240 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8536   -5.2700   -1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -3.9590    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -3.0951    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -3.8651   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -3.9280    0.5746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5565   -3.7381    1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204   -2.8909    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -1.5434    0.7312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4352   -1.7646    2.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -0.6170    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224    0.8061    0.2103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4518    1.6069    0.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219    1.3083    1.1189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8472    1.8289    2.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    2.5063    0.4710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4030    3.6018    0.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    2.1763   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377    3.0458   -1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    4.4791   -1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    5.3483   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    5.1365   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    4.9592   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    4.9247   -1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    3.9663   -2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    2.6085   -2.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    1.6997   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    1.9025   -0.2548 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5851    2.6091   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584    1.1082    3.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    1.0001    2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    2.4523    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009    1.0968    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463   -0.3740    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -0.0070    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064   -1.9094    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148   -4.0314   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -3.0771   -1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223   -2.6652   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -2.2421    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214   -3.9725    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -3.2268   -2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9397   -1.9890   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -3.7729   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207   -5.7468   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -5.0021    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -3.6677    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -2.1136   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -2.9261    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -4.9079   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -3.3744   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693   -4.9636    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -4.5641    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9301   -3.1785    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348   -2.8312   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -1.1555    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -2.1890    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802   -0.6302    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2679   -0.9711   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897    0.9329   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1328    1.5245   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    0.5633    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866    0.9825    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    2.5785    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    2.2769    3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    2.6830    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    3.4515   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    1.1018   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    2.6288   -2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0880    4.8743   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    6.4138   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    5.1469    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    4.8403    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    5.8733   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    4.1825   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    2.3056   -3.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    0.7005   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504    2.5013    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    3.6131   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    2.6708   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    2.0392   -0.2690 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  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39  3  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  1
  7 47  1  1
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  1
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  6
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  1
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  6
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  6
 24 72  1  0
 25 73  1  1
 26 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  1
 28 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  0
 39 89  1  1
 40 90  1  0
 40 91  1  0
 40 92  1  0
M  END


  Mrv1652309112204352D          

 40 40  0  0  0  0            999 V2000
    3.3196    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069    4.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741    3.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    3.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014    4.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    3.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    4.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    2.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4358    2.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    2.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0084    1.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -1.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -1.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7263   -2.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -3.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990   -4.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -5.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -4.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -4.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -3.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -2.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    0.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    3.3142    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308653

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC(=O)C(C)C(O)CC(O)CCCC(O)CC(O)CC(O)C(C)C(O)\C=C\C=C\C=C\C=C\C=C\C1C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O8/c1-5-31-22(2)15-12-10-8-6-7-9-11-13-18-28(36)23(3)29(37)21-27(35)19-25(33)16-14-17-26(34)20-30(38)24(4)32(39)40-31/h6-13,15,18,22-31,33-38H,5,14,16-17,19-21H2,1-4H3/b7-6+,10-8+,11-9+,15-12+,18-13+

> <INCHI_KEY>
LFAOELCAMFCKNU-VYZGRHQBSA-N

> <FORMULA>
C32H52O8

> <MOLECULAR_WEIGHT>
564.76

> <EXACT_MASS>
564.366218634

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.21811799514617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

> <JCHEM_LOGP>
2.591730135

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.466548321234352

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.028743181144808

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7209504321796585

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
163.65400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       6.197   8.732   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.666   8.271   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.768   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.472   6.308   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.605   7.350   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.269   8.853   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.075   6.889   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.208   7.932   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.411   5.387   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.880   4.926   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.277   4.344   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.613   2.841   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.082   2.381   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.479   1.799   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.815   0.296   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.682  -0.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.017  -2.249   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.487  -2.710   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.884  -3.292   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.220  -4.795   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.689  -5.255   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.086  -5.837   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.422  -7.340   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.891  -7.800   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.288  -8.382   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.624  -9.885   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.819  -7.922   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.685  -8.964   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.483  -6.419   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.013  -5.958   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.678  -4.455   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.811  -3.413   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.475  -1.910   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.609  -0.868   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.273   0.635   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.407   1.678   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.071   3.181   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.204   4.223   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.868   5.726   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.399   6.186   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38    3   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₈

Average Mass

564.7600 Da

Monoisotopic Mass

564.36622 Da

IUPAC Name

(17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

Traditional Name

(17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)C(C)C(O)CC(O)CCCC(O)CC(O)CC(O)C(C)C(O)\C=C\C=C\C=C\C=C\C=C\C1C

InChI Identifier

InChI=1S/C32H52O8/c1-5-31-22(2)15-12-10-8-6-7-9-11-13-18-28(36)23(3)29(37)21-27(35)19-25(33)16-14-17-26(34)20-30(38)24(4)32(39)40-31/h6-13,15,18,22-31,33-38H,5,14,16-17,19-21H2,1-4H3/b7-6+,10-8+,11-9+,15-12+,18-13+

InChI Key

LFAOELCAMFCKNU-VYZGRHQBSA-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.59	ChemAxon
pKa (Strongest Acidic)	14.03	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	163.65 m³·mol⁻¹	ChemAxon
Polarizability	65.22 Å³	ChemAxon
Number of Rings	1	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

8590921

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10415488

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (17e,19e,21e,23e,25e)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (NP0308653)

MOL for NP0308653 ((17e,19e,21e,23e,25e)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D MOL for NP0308653 ((17e,19e,21e,23e,25e)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D SDF for NP0308653 ((17e,19e,21e,23e,25e)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D-SDF for NP0308653 ((17e,19e,21e,23e,25e)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

PDB for NP0308653 ((17e,19e,21e,23e,25e)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D PDB for NP0308653 ((17e,19e,21e,23e,25e)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

SMILES for NP0308653 ((17e,19e,21e,23e,25e)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

INCHI for NP0308653 ((17e,19e,21e,23e,25e)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

Structure for NP0308653 ((17e,19e,21e,23e,25e)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D Structure for NP0308653 ((17e,19e,21e,23e,25e)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)