NP-MRD: Showing NP-Card for methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate (NP0169043)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 04:56:05 UTC

Updated at

2022-09-03 04:56:05 UTC

NP-MRD ID

NP0169043

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate

Description

Methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]Pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate 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. methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate is found in Spirastrella coccinea. Methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]Pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507292D          

 71 77  0  0  0  0            999 V2000
   13.3286    5.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1378    5.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4032    4.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4619    4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4218    3.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783    4.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9943    4.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4131    5.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9805    5.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3922    6.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1449    5.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8164    6.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6590    7.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4360    7.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2591    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6493    8.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1299    9.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8872    9.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0473    9.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9131   10.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1543   10.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4899    9.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5186    9.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009    8.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0915    7.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    7.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3480    7.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    6.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3830    6.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322    5.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    6.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701    7.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    8.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011    8.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198    9.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    9.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258    8.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    9.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    8.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    8.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629    9.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    8.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    7.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    8.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    7.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935    5.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7680    4.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216    4.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    4.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    5.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515    6.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3325    4.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244    3.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356    3.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504    2.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6461    3.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6810    2.3109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3261    3.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1845    3.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0949    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0375    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0705    2.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9782    3.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1139    2.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126    3.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1253    2.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8386    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5918    3.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8743    4.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3324    8.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7335    5.0479    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
  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
  9 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 30 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
  3 67  1  0  0  0  0
 67 68  1  0  0  0  0
  6 68  1  0  0  0  0
 58 69  1  0  0  0  0
 47 69  1  0  0  0  0
 23 70  1  0  0  0  0
 19 70  1  0  0  0  0
 11 71  1  0  0  0  0
  6 71  1  0  0  0  0
M  END

     RDKit          3D

156162  0  0  0  0  0  0  0  0999 V2000
   13.9808   -0.2959    2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2155   -1.1356    1.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8898   -1.4386    2.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4086   -0.9571    3.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851   -2.3237    1.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8161   -2.4581    1.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0362   -1.6607   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4395   -0.3289   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3543    0.0756   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5215   -0.7221   -1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1362   -0.8171   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5844   -1.9655   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312   -2.0722   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362   -0.7903    0.1311 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3579    0.0153   -0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    1.0710   -0.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5034    0.3419    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -0.9316    0.7216 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4101   -2.0037    0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -3.2791    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -4.3046    0.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -3.6445   -1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063   -3.6850   -1.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0412   -2.2780   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -2.2779   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976   -3.6665   -1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -4.3262   -0.4271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1616   -5.6492   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065   -5.4999    0.0706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4367   -5.3643   -1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018   -4.4116    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193   -4.4402    1.2966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6424   -5.6478    1.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804   -3.2595    2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6920   -2.2665    1.3033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8972   -1.2187    0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5919   -0.1345    0.3767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5402   -0.5886   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4021   -1.7334   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807   -2.8536    0.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3585   -3.9584    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4122    0.5073    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8422    1.9075    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0742    2.6009    0.0862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9054    3.9476    0.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3960    4.7867   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971    1.9975    0.0148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6501    0.6635   -0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423    2.4308    1.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9736    1.4343    1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    3.7396    0.9450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7382    4.7931    1.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    3.7426    1.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4308    3.5687    2.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.8018    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    3.5367   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    2.6814   -1.4740 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9413    2.1535   -1.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    2.6460   -1.4738 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6197    3.5901   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464    3.4313   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    2.0472    0.2158 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1419    2.2352    1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    3.4653   -2.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    4.3144   -2.9638 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8707    5.4270   -2.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    6.6260   -2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    3.4593   -2.7549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7704    4.3928   -2.8074 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    1.6154   -1.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -4.6052   -0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7561    0.7595    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474   -0.4513    3.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0531   -0.4506    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5203   -3.3517    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4096   -1.5957    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6041   -2.3050   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1131   -1.5099   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9821    0.3674    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0054    1.1170   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9332   -1.6928   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456   -0.1663   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6483    0.1253   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697   -2.8956   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -2.6443   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049   -2.7130    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -0.1997    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    0.0387   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    0.8853    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -0.7690    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -2.8801   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -4.6288   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -3.9475   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -1.5994   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -2.0234   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -2.0697   -2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -1.4915   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905   -3.5596   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -4.3171   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -3.7553    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -6.1750   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -6.2905    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9347   -6.4679    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -6.0576   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924   -3.4009    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615   -4.6034    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8741   -4.5798    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367   -5.8884    2.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4372   -3.6435    2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717   -2.7622    2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575   -1.8604    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1697    0.2602   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513   -0.8741   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2126   -1.5148    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8598   -2.1413   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8577   -3.1187   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4538   -4.7915   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0376   -4.3388    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4248   -3.6189    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861    0.3817    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3581   -0.1020    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9313    1.9688    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    2.4608    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5544    2.5760   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2319    5.8298   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7348    4.6496   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4435    4.5466   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944    2.5045   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5776    2.6091    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045    1.0708    2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    4.0018   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351    4.4342    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426    4.7919    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966    4.1458    3.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    2.5213    3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    4.0483    2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743    2.0826    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    2.2990   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232    4.4973   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    3.8600    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    1.8402   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    4.6387   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    3.2431    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795    3.3855   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    4.2017    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690    1.9147    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273    1.5861    2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    3.2857    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994    2.1354    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    4.0804   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    2.7532   -3.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560    4.6497   -4.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    6.7151   -3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    7.4392   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    6.7676   -3.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    2.7239   -3.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 45  1  0
 45 44  1  0
 44 43  1  0
 43 42  1  0
 37 42  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 35  1  0
 35 34  1  0
 34 32  1  0
 32 33  1  0
 32 31  1  0
 31 29  1  0
 29 30  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 20  1  0
 20 21  2  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  6
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  5  1  0
  5  6  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  1  0
 16 70  1  0
 70 59  1  0
 59 60  1  1
 60 61  1  0
 61 62  1  0
 62 63  1  0
 59 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 65 68  1  0
 68 69  1  0
 68 57  1  0
 57 56  1  0
 56 55  1  0
 55 53  1  0
 53 54  1  0
 53 51  1  0
 51 52  1  0
 51 49  1  0
 49 50  1  0
 49 47  1  0
 47 48  1  0
 57 58  1  0
 23 71  1  0
 35 36  1  0
 47 44  1  0
 48 37  1  0
 36 37  1  0
 71 27  1  0
 14 18  1  0
 58 59  1  0
 62 16  1  0
 46125  1  0
 46126  1  0
 46127  1  0
 44124  1  6
 43122  1  0
 43123  1  0
 42120  1  0
 42121  1  0
 38112  1  0
 38113  1  0
 39114  1  0
 39115  1  0
 40116  1  6
 41117  1  0
 41118  1  0
 41119  1  0
 35111  1  1
 34109  1  0
 34110  1  0
 32107  1  6
 33108  1  0
 31105  1  0
 31106  1  0
 29103  1  1
 30104  1  0
 28101  1  0
 28102  1  0
 27100  1  1
 26 98  1  0
 26 99  1  0
 25 96  1  0
 25 97  1  0
 24 94  1  0
 24 95  1  0
 23 93  1  6
 22 91  1  0
 22 92  1  0
 18 90  1  1
 17 88  1  0
 17 89  1  0
 14 87  1  1
 13 85  1  0
 13 86  1  0
 12 84  1  0
 11 83  1  0
 10 81  1  0
 10 82  1  0
  9 80  1  0
  8 79  1  0
  7 77  1  0
  7 78  1  0
  5 75  1  6
  6 76  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
 60142  1  0
 60143  1  0
 61144  1  0
 61145  1  0
 62146  1  1
 63147  1  0
 63148  1  0
 63149  1  0
 64150  1  0
 64151  1  0
 65152  1  6
 67153  1  0
 67154  1  0
 67155  1  0
 68156  1  6
 57141  1  6
 56139  1  0
 56140  1  0
 55137  1  0
 55138  1  0
 53133  1  6
 54134  1  0
 54135  1  0
 54136  1  0
 51131  1  6
 52132  1  0
 49129  1  1
 50130  1  0
 47128  1  6
M  END


  Mrv1533004241507292D          

 71 77  0  0  0  0            999 V2000
   13.3286    5.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1378    5.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4032    4.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4619    4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4218    3.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783    4.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9943    4.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4131    5.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9805    5.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3922    6.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1449    5.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8164    6.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6590    7.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4360    7.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2591    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6493    8.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1299    9.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8872    9.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0473    9.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9131   10.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1543   10.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4899    9.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5186    9.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009    8.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0915    7.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    7.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3480    7.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    6.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3830    6.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322    5.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    6.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701    7.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    8.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011    8.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198    9.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    9.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258    8.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    9.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    8.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    8.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629    9.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    8.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    7.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    8.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    7.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935    5.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7680    4.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216    4.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    4.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    5.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515    6.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3325    4.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244    3.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356    3.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504    2.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6461    3.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6810    2.3109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3261    3.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1845    3.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0949    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0375    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0705    2.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9782    3.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1139    2.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126    3.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1253    2.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8386    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5918    3.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8743    4.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3324    8.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7335    5.0479    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
  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
  9 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 30 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
  3 67  1  0  0  0  0
 67 68  1  0  0  0  0
  6 68  1  0  0  0  0
 58 69  1  0  0  0  0
 47 69  1  0  0  0  0
 23 70  1  0  0  0  0
 19 70  1  0  0  0  0
 11 71  1  0  0  0  0
  6 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0169043

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CCC23CCC(C)C(CC(O)CC(O)CC4CCCC(CC(=O)OC5CC6(OC5CC=CCC=CCC(O)C(=O)OC)OC5(CCC6C)CC(OC)C(Cl)C(CCC(C)C(O)C(O)C1O2)O5)O4)O3

> <INCHI_IDENTIFIER>
InChI=1S/C53H85ClO17/c1-31-19-22-51-24-21-41(62-4)49(70-51)48(60)47(59)32(2)17-18-40-46(54)44(63-5)29-52(67-40)23-20-33(3)53(71-52)30-43(39(69-53)16-11-9-7-8-10-15-38(57)50(61)64-6)66-45(58)28-37-14-12-13-36(65-37)26-34(55)25-35(56)27-42(31)68-51/h8-11,31-44,46-49,55-57,59-60H,7,12-30H2,1-6H3

> <INCHI_KEY>
LYADTVNGBNRZNE-UHFFFAOYSA-N

> <FORMULA>
C53H85ClO17

> <MOLECULAR_WEIGHT>
1029.7

> <EXACT_MASS>
1028.547529

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
112.50979344740524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
5.779201849666668

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.1918031404295

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.505792380097553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7578378476715875

> <JCHEM_POLAR_SURFACE_AREA>
227.58999999999992

> <JCHEM_REFRACTIVITY>
261.4125

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      24.880   9.763   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      26.390   9.463   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      26.886   8.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.862   7.559   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.787   6.212   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.146   7.958   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.856   8.117   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.638   9.416   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.830  10.724   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.599  12.058   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.270  10.766   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.657  12.198   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.364  13.728   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      28.814  14.245   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      26.617  15.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.479  16.203   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      26.376  17.455   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      24.056  16.938   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.488  17.371   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.238  18.920   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.821  19.551   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.581  18.597   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.635  16.999   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.295  15.937   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.971  14.854   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.905  13.629   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      15.583  13.869   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.131  12.949   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.782  11.394   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.193  10.963   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.538  12.379   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.637  13.489   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.299  14.991   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.829  15.449   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.490  16.952   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.020  17.410   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.888  16.365   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.418  16.823   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.286  15.779   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.816  16.237   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.477  17.740   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.684  15.193   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.022  13.691   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.214  15.651   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.082  14.607   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.055   9.691   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.634   8.170   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.054   7.922   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.059   9.101   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.636  10.556   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.616  11.710   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.687   8.483   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.926   6.715   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.453   6.264   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.108   4.763   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.273   5.852   0.000  0.00  0.00           C+0
HETATM   57 Cl   UNK     0      14.338   4.314   0.000  0.00  0.00          Cl+0
HETATM   58  C   UNK     0      15.542   6.826   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.144   6.084   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.844   5.669   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      20.603   5.605   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      20.665   4.066   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      22.359   5.810   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      22.613   4.291   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      24.103   6.189   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      24.501   4.701   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      25.832   6.738   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      27.238   6.103   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      14.699   8.306   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      21.154  16.495   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      27.503   9.423   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   67                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   68   71                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   71                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   70                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   70                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   46   50                                             
CONECT   31   30   32                                                       
CONECT   32   31   28   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   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   30   47                                                       
CONECT   47   46   48   52   69                                             
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   30   51                                                  
CONECT   51   50                                                            
CONECT   52   47   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   69                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65    3   68                                                  
CONECT   68   67    6                                                       
CONECT   69   58   47                                                       
CONECT   70   23   19                                                       
CONECT   71   11    6                                                       
MASTER        0    0    0    0    0    0    0    0   71    0  154    0
END

View in JSmol

Synonyms

Value	Source
Methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1,.1,.1,.1,.1,]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoic acid	Generator
Methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoic acid	Generator

Chemical Formula

C₅₃H₈₅ClO₁₇

Average Mass

1029.7000 Da

Monoisotopic Mass

1028.54753 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CCC23CCC(C)C(CC(O)CC(O)CC4CCCC(CC(=O)OC5CC6(OC5CC=CCC=CCC(O)C(=O)OC)OC5(CCC6C)CC(OC)C(Cl)C(CCC(C)C(O)C(O)C1O2)O5)O4)O3

InChI Identifier

InChI=1S/C53H85ClO17/c1-31-19-22-51-24-21-41(62-4)49(70-51)48(60)47(59)32(2)17-18-40-46(54)44(63-5)29-52(67-40)23-20-33(3)53(71-52)30-43(39(69-53)16-11-9-7-8-10-15-38(57)50(61)64-6)66-45(58)28-37-14-12-13-36(65-37)26-34(55)25-35(56)27-42(31)68-51/h8-11,31-44,46-49,55-57,59-60H,7,12-30H2,1-6H3

InChI Key

LYADTVNGBNRZNE-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
Spirastrella coccinea	LOTUS Database	35616633

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
Ketal
Fatty acid ester
Dicarboxylic acid or derivatives
Monosaccharide
Fatty acyl
Oxane
Methyl ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Dialkyl ether
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Organochloride
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	3.72	ALOGPS
logP	5.78	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.51	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	227.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	261.41 m³·mol⁻¹	ChemAxon
Polarizability	112.51 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate (NP0169043)

MOL for NP0169043 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate)

3D MOL for NP0169043 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate)

3D SDF for NP0169043 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate)

3D-SDF for NP0169043 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate)

PDB for NP0169043 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate)

3D PDB for NP0169043 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate)

SMILES for NP0169043 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate)

INCHI for NP0169043 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate)

Structure for NP0169043 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate)

3D Structure for NP0169043 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracontan-3-yl}-2-hydroxynona-4,7-dienoate)