NP-MRD: Showing NP-Card for 16'-{[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one (NP0280885)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 06:55:23 UTC

Updated at

2022-09-09 06:55:23 UTC

NP-MRD ID

NP0280885

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16'-{[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one

Description

16'-{[5-(Dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]Nonacosane]-9',21'-dien-23'-one belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. 16'-{[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one is found in Streptomyces diastatochromogenes. 16'-{[5-(Dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]Nonacosane]-9',21'-dien-23'-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516452D          

 62 66  0  0  0  0            999 V2000
    8.9970    2.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2075    2.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0202    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6224    1.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435    0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6457    0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4584   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6689   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668   -0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795   -1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -2.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -2.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -1.9791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -3.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -3.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -3.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836   -3.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -2.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -1.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -1.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962   -0.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002    0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    2.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -0.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    1.7288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    0.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102    1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540    2.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580    1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221    3.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    2.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264    2.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497    1.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729    0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    0.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878   -0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6984   -1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    0.3464    0.0000 O   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
  3  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  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
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 49 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 10 59  1  0  0  0  0
 58 60  1  0  0  0  0
 12 60  1  0  0  0  0
 60 61  1  0  0  0  0
 10 62  1  0  0  0  0
  6 62  1  0  0  0  0
M  END

     RDKit          3D

143147  0  0  0  0  0  0  0  0999 V2000
   -7.5236    4.4265   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3951    3.3829   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2062    2.5665    0.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9587    1.6627   -0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4608    1.9084    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3971    0.9402    0.8257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8342   -0.2293    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4078   -0.2373   -1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458    0.3624   -1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940    0.7222   -0.2922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1458    1.4607   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253    1.4919    0.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8948    2.8148    0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934    3.7340    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    4.9603    0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    3.4433   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    2.4969   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    2.1275    1.2259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0793    2.9595    2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    0.7704    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970    2.4054    1.1905 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1485    3.7288    0.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    1.4495    0.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4656    2.3077   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    0.7012    1.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5303    1.6566    1.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -0.2987    0.3833 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7931    0.2543    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704   -0.3016    0.6740 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5805    0.7424    1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0802    0.7416    1.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5899    1.8877    1.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5447    0.5226   -0.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2460    1.6714   -0.5541 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5095    2.8861   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5882    1.7917   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280    0.0621   -0.9907 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9284   -0.4434   -2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923   -0.8845   -0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.0585   -0.7460 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3028   -0.3533   -1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -2.1758   -0.2656 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8025   -2.9689    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -3.1072   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821   -2.7794   -2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -2.3579   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981   -2.4078   -2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -3.2739   -1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -3.6548   -0.4429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5463   -5.1396   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   -5.4714   -0.2281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1355   -6.9125    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480   -4.6221    0.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9589   -4.2418    0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417   -3.4717    1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601   -2.8789   -0.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1088   -1.4518    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -0.6723    1.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2720   -0.4293    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985    0.5288    1.5925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1635    1.1703    2.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3143    1.6259    0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8063    5.4697   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4382    4.2627   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7328    4.4420    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8332    2.7700   -1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1450    3.9402   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9496    3.2528    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9230    1.7254   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9881    2.6859    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2278    1.4324    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0008    0.5315    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4909   -1.2100    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9396   -0.2996    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400   -1.3050   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1095    0.2577   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0669    1.2890   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3401   -0.3339   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256    1.1019   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4344    2.5312   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.1833    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    4.1026   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    1.8920   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    3.0491    3.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    3.9811    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    2.4135    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    0.6687    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    2.3030    2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074    4.1577    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    0.8168   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    2.3774   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    1.9713   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    3.3691   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    0.2170    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    2.4834    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   -1.1038    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5634   -1.1187    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701    0.5904    2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    1.7803    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486   -0.1073    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1071    1.9968    2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2971   -0.3252   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7929    3.5195   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7949    3.5199    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4366    2.7098   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8233    0.8796    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6073    2.6586    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3506    1.9056   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409    0.9096   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0998    0.3752   -3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9454   -0.9043   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2367   -1.1558   -2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943   -1.6101   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -0.0528   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -1.7827    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757   -3.0376    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -2.6174    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -4.0126    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -4.1749   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021   -3.0279   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -3.7350   -2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -2.0372   -2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428   -3.0032   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -1.3077   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -1.6911   -2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -3.7286   -2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -3.3780    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -5.5895    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -5.6215   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506   -5.4145   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698   -7.2714    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -7.5143   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -7.0219    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918   -5.1888    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040   -4.9082   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -2.8730   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -1.0140   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -1.4852    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159   -1.3449    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    0.1893    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434    0.5044    3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5563    2.1293    2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    1.4192    3.5766 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
  3  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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  1
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 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 37  1  0
 37 38  1  0
 37 39  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 27 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 10 62  1  1
 62  6  1  0
 59 10  1  0
 60 12  1  0
 39 29  1  0
 56 49  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  1
  4 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  1
  7 73  1  0
  7 74  1  0
  8 75  1  0
  8 76  1  0
  9 77  1  0
  9 78  1  0
 11 79  1  0
 11 80  1  0
 12 81  1  6
 16 82  1  0
 17 83  1  0
 19 84  1  0
 19 85  1  0
 19 86  1  0
 20 87  1  0
 21 88  1  1
 22 89  1  0
 23 90  1  6
 24 91  1  0
 24 92  1  0
 24 93  1  0
 25 94  1  1
 26 95  1  0
 27 96  1  1
 29 97  1  1
 30 98  1  0
 30 99  1  0
 31100  1  1
 32101  1  0
 33102  1  1
 37109  1  6
 38110  1  0
 38111  1  0
 38112  1  0
 35103  1  0
 35104  1  0
 35105  1  0
 36106  1  0
 36107  1  0
 36108  1  0
 40113  1  6
 41114  1  0
 42115  1  1
 43116  1  0
 43117  1  0
 43118  1  0
 44119  1  0
 44120  1  0
 45121  1  0
 45122  1  0
 46123  1  0
 46124  1  0
 47125  1  0
 48126  1  0
 49127  1  1
 50128  1  0
 50129  1  0
 51130  1  6
 52131  1  0
 52132  1  0
 52133  1  0
 53134  1  1
 54135  1  0
 56136  1  6
 57137  1  0
 57138  1  0
 58139  1  1
 60140  1  1
 61141  1  0
 61142  1  0
 61143  1  0
M  END


  Mrv1533004191516452D          

 62 66  0  0  0  0            999 V2000
    8.9970    2.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2075    2.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0202    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6224    1.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435    0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6457    0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4584   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6689   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668   -0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795   -1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -2.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -2.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -1.9791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -3.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -3.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -3.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836   -3.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -2.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -1.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -1.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962   -0.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002    0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    2.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -0.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    1.7288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    0.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102    1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540    2.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580    1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221    3.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    2.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264    2.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497    1.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729    0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    0.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878   -0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6984   -1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    0.3464    0.0000 O   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
  3  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  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
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 49 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 10 59  1  0  0  0  0
 58 60  1  0  0  0  0
 12 60  1  0  0  0  0
 60 61  1  0  0  0  0
 10 62  1  0  0  0  0
  6 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280885

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(O)CC1CCCC2(CC3OC(=O)C=CC(C)(O)C(O)C(C)C(O)C(OC4CC(O)C(C(C)O4)N(C)C)C(O)C(C)CCCC=CC4CC(C)C(O)OC4CC(O2)C3C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C47H81NO14/c1-10-32(49)22-33-17-14-19-47(61-33)25-37-28(4)35(62-47)24-36-31(21-27(3)45(55)59-36)16-13-11-12-15-26(2)41(52)43(60-39-23-34(50)40(48(8)9)30(6)57-39)42(53)29(5)44(54)46(7,56)20-18-38(51)58-37/h13,16,18,20,26-37,39-45,49-50,52-56H,10-12,14-15,17,19,21-25H2,1-9H3

> <INCHI_KEY>
LFLPRACEAAMLQA-UHFFFAOYSA-N

> <FORMULA>
C47H81NO14

> <MOLECULAR_WEIGHT>
884.158

> <EXACT_MASS>
883.565706292

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
98.60431835682337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16'-{[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
4.402851251000002

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.128371788518695

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.138468870077698

> <JCHEM_PKA_STRONGEST_BASIC>
8.761142634958981

> <JCHEM_POLAR_SURFACE_AREA>
217.29999999999995

> <JCHEM_REFRACTIVITY>
232.70590000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16'-{[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      16.794   4.988   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.321   4.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.971   3.041   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      16.095   1.988   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.497   2.594   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.148   1.094   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.272   0.041   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.922  -1.459   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.449  -1.906   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.325  -0.853   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.975  -2.353   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.501  -2.800   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.152  -4.300   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.678  -4.747   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.554  -3.694   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.328  -6.247   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.855  -6.694   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.731  -5.641   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.889  -6.931   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.314  -5.037   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.080  -4.141   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.010  -2.914   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.956  -3.089   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.483  -3.536   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.306  -1.589   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.780  -1.142   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.182  -0.536   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.708  -0.984   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.584   0.069   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.934   1.569   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.190   2.622   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.159   4.121   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.664   2.174   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.014   0.675   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.487   0.228   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.890  -0.378   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      -2.788   3.227   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -2.438   4.727   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.262   2.780   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.531   0.963   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.005   1.411   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.407   2.016   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.952   2.521   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.757   3.516   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.231   3.963   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.580   5.463   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.054   5.910   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.754   4.549   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.828   3.357   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.178   4.857   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.652   5.304   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.001   6.804   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.776   4.252   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.249   4.699   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.426   2.752   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       7.952   2.305   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.603   0.805   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.727  -0.248   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      10.201   0.200   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       8.377  -1.747   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.904  -2.195   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      11.674   0.647   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   62                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   59   62                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   60                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   33   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   27   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   56                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   49   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58   10                                                       
CONECT   60   58   12   61                                                  
CONECT   61   60                                                            
CONECT   62   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₈₁NO₁₄

Average Mass

884.1580 Da

Monoisotopic Mass

883.56571 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(O)CC1CCCC2(CC3OC(=O)C=CC(C)(O)C(O)C(C)C(O)C(OC4CC(O)C(C(C)O4)N(C)C)C(O)C(C)CCCC=CC4CC(C)C(O)OC4CC(O2)C3C)O1

InChI Identifier

InChI=1S/C47H81NO14/c1-10-32(49)22-33-17-14-19-47(61-33)25-37-28(4)35(62-47)24-36-31(21-27(3)45(55)59-36)16-13-11-12-15-26(2)41(52)43(60-39-23-34(50)40(48(8)9)30(6)57-39)42(53)29(5)44(54)46(7,56)20-18-38(51)58-37/h13,16,18,20,26-37,39-45,49-50,52-56H,10-12,14-15,17,19,21-25H2,1-9H3

InChI Key

LFLPRACEAAMLQA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces diastatochromogenes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Ketal
Oxane
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Amino acid or derivatives
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
1,2-aminoalcohol
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Acetal
Organonitrogen compound
Organopnictogen compound
Organic oxide
Amine
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Alcohol
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	2.72	ALOGPS
logP	4.4	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	217.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	232.71 m³·mol⁻¹	ChemAxon
Polarizability	98.6 Å³	ChemAxon
Number of Rings	5	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

85221057

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16'-{[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one (NP0280885)

MOL for NP0280885 (16'-{[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

3D MOL for NP0280885 (16'-{[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

3D SDF for NP0280885 (16'-{[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

3D-SDF for NP0280885 (16'-{[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

PDB for NP0280885 (16'-{[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

3D PDB for NP0280885 (16'-{[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

SMILES for NP0280885 (16'-{[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

INCHI for NP0280885 (16'-{[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

Structure for NP0280885 (16'-{[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

3D Structure for NP0280885 (16'-{[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-(2-hydroxybutyl)-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)