NP-MRD: Showing NP-Card for (1s,4e,6r,8e,10s,12s,14s,16r,18r,22s,23r,25s,27r)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1⁶,¹⁰.1¹²,¹⁶.0¹,²⁷]tritriacont-4-en-14-yl 2,2-dimethylpropanoate (NP0182566)

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Record Information

Version

2.0

Created at

2022-09-03 21:17:32 UTC

Updated at

2022-09-03 21:17:32 UTC

NP-MRD ID

NP0182566

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4e,6r,8e,10s,12s,14s,16r,18r,22s,23r,25s,27r)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1⁶,¹⁰.1¹²,¹⁶.0¹,²⁷]tritriacont-4-en-14-yl 2,2-dimethylpropanoate

Description

Neristatin 1 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. (1s,4e,6r,8e,10s,12s,14s,16r,18r,22s,23r,25s,27r)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1⁶,¹⁰.1¹²,¹⁶.0¹,²⁷]tritriacont-4-en-14-yl 2,2-dimethylpropanoate is found in Bugula neritina. (1s,4e,6r,8e,10s,12s,14s,16r,18r,22s,23r,25s,27r)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1⁶,¹⁰.1¹²,¹⁶.0¹,²⁷]tritriacont-4-en-14-yl 2,2-dimethylpropanoate was first documented in 2015 (PMID: 25808573). Based on a literature review very few articles have been published on Neristatin 1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032223172D          

 56 60  0  0  1  0            999 V2000
    9.9510    2.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1669    2.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5527    2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7226    1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686    2.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1544    2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101    0.6615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657   -0.6966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0498   -0.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -0.9908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0373   -1.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214   -2.0547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9913   -2.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770   -3.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -3.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5469   -4.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168   -5.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3542   -4.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -4.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075   -2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -1.2851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390   -2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -1.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -1.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -0.5154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7310    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -0.2589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2815   -0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    1.0992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8649    1.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722    2.0894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2255    2.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    2.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906    1.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    1.3935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5611    0.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737    1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    2.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720    1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    1.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3703    2.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260    0.9181    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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  6  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 15 23  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 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
 40 45  1  0  0  0  0
 45 46  1  1  0  0  0
 38 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
  6 55  1  0  0  0  0
 54 56  1  1  0  0  0
  8 56  1  1  0  0  0
M  END

     RDKit          3D

116120  0  0  0  0  0  0  0  0999 V2000
    2.8184    7.7670   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934    6.7318   -0.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    7.0510    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    8.2659    0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    6.0347    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    4.7787    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    4.2801   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    2.7632   -0.5817 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7821    2.1127    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    0.7079    0.2462 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1466    0.5387   -1.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -0.2296    0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -1.4931    0.4045 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1632   -1.8729    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819   -0.8906    0.1752 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4447   -1.1765    0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331   -1.4817   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -1.5063   -1.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386   -1.7592   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7579   -2.9409    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.0320   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677   -0.5232    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    0.5035    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    1.4624   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    0.6652    2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   -2.5281    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -3.2649   -0.1516 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0407   -3.2353   -1.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -4.7103    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -4.9036    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -5.3624    2.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -4.5843    0.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -4.8280   -0.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4764   -6.2656   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288   -4.1095   -0.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4988   -4.6467   -0.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -2.6155   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068   -1.8899    0.7759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5723   -1.5827    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7317   -0.3544    1.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6629    0.7049    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8717    1.8608    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3097    2.9932    1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451    1.4559    1.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3948    0.3408    0.7970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5428   -0.6448    1.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3616    0.7645   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1491    0.4958   -1.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928    1.6381   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904    3.0200   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    1.6637   -2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    1.0247   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705    1.6207    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    2.7393   -0.4542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0366    3.7814    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    2.2135   -0.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179    7.3480   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    8.5517   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    8.2439    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    6.3338    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    4.5375    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    4.7334   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    2.5398   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.6652    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900    2.0241    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    0.2990   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -1.5332   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.7877    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -2.9094    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.9618   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795   -2.6298    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7994   -3.2942    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -3.7326    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760   -2.7635   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -1.0970   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.4311   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475   -0.4817    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3660   -0.5903    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598    0.3554   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555    2.4971    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521    1.3786   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6681    1.1230    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -0.0172    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034    1.7394    2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728    0.4079    2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122   -1.9863    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206   -3.1865    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -2.7023   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -4.1299   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384   -5.1963    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -5.1716   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -4.3845   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502   -6.5336   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253   -6.9686    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 38100  1  1
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 39102  1  0
 40103  1  1
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 51110  1  0
 51111  1  0
 52112  1  0
 53113  1  0
 54114  1  6
 55115  1  0
 55116  1  0
M  END


  Mrv1652309032223172D          

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    2.2406   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -1.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7310    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -0.2589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2815   -0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    1.0992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8649    1.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722    2.0894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2255    2.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    2.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906    1.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    1.3935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5611    0.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737    1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    2.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720    1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    1.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3703    2.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260    0.9181    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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  6  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
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 17 18  2  0  0  0  0
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 19 21  1  0  0  0  0
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 15 23  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 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
 40 45  1  0  0  0  0
 45 46  1  1  0  0  0
 38 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
  6 55  1  0  0  0  0
 54 56  1  1  0  0  0
  8 56  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0182566

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)\C=C1/C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](O)C[C@@H]3C[C@@H]4CC(=O)O[C@]4(O3)C(=O)C(C)(C)\C=C\[C@@H](C1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O15/c1-22-30(43)19-27-15-24-16-34(46)56-41(24,55-27)35(47)38(5,6)11-10-26-12-23(14-32(44)50-9)13-29(52-26)21-40(49)39(7,8)31(53-36(48)37(2,3)4)20-28(54-40)17-25(42)18-33(45)51-22/h10-11,14,22,24-31,42-43,49H,12-13,15-21H2,1-9H3/b11-10+,23-14-/t22-,24+,25+,26-,27-,28+,29-,30+,31-,40-,41-/m0/s1

> <INCHI_KEY>
IIKVLVXRTSIVCI-DJKNFJKNSA-N

> <FORMULA>
C41H60O15

> <MOLECULAR_WEIGHT>
792.916

> <EXACT_MASS>
792.393221232

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
83.70968914073643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4E,6R,8E,10S,12S,14S,16R,18R,22S,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1^{6,10}.1^{12,16}.0^{1,27}]tritriacont-4-en-14-yl 2,2-dimethylpropanoate

> <JCHEM_LOGP>
4.664115213999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.040573823725303

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.521760367564333

> <JCHEM_PKA_STRONGEST_BASIC>
-2.835831183349791

> <JCHEM_POLAR_SURFACE_AREA>
210.64999999999995

> <JCHEM_REFRACTIVITY>
198.18740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4E,6R,8E,10S,12S,14S,16R,18R,22S,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1^{6,10}.1^{12,16}.0^{1,27}]tritriacont-4-en-14-yl 2,2-dimethylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      18.575   4.868   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.112   5.347   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      15.965   4.319   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      16.282   2.812   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.501   4.798   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.355   3.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.672   2.263   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.525   1.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.843  -0.272   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.696  -1.300   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.160  -1.779   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.232  -0.821   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.086  -1.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.403  -3.357   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.867  -3.835   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.184  -5.342   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.037  -6.371   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.573  -5.892   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.354  -7.878   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.671  -9.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.861  -7.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.847  -8.195   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.013  -2.807   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.081  -3.917   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.530  -2.543   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.622  -1.371   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.476  -2.399   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.793  -3.906   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.012  -1.920   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.865  -2.948   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.183  -4.455   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.402  -2.469   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.085  -0.962   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.231   0.066   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.621  -0.483   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.526  -1.511   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.304   1.024   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.450   2.052   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.615   3.583   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.122   3.900   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.154   5.043   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.560   4.413   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.895   5.181   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.396   2.882   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.061   2.601   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.914   1.573   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.524   2.122   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.841   0.615   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.671   3.150   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.728   4.689   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.397   4.509   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.134   2.671   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.281   3.700   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.745   3.221   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.891   4.249   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      11.062   1.714   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   55                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   56                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   23                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   15   10   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   13   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   40   46   47                                             
CONECT   46   45   38                                                       
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54    6                                                       
CONECT   56   54    8                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₀O₁₅

Average Mass

792.9160 Da

Monoisotopic Mass

792.39322 Da

IUPAC Name

(1S,4E,6R,8E,10S,12S,14S,16R,18R,22S,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1^{6,10}.1^{12,16}.0^{1,27}]tritriacont-4-en-14-yl 2,2-dimethylpropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)\C=C1/C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](O)C[C@@H]3C[C@@H]4CC(=O)O[C@]4(O3)C(=O)C(C)(C)\C=C\[C@@H](C1)O2

InChI Identifier

InChI=1S/C41H60O15/c1-22-30(43)19-27-15-24-16-34(46)56-41(24,55-27)35(47)38(5,6)11-10-26-12-23(14-32(44)50-9)13-29(52-26)21-40(49)39(7,8)31(53-36(48)37(2,3)4)20-28(54-40)17-25(42)18-33(45)51-22/h10-11,14,22,24-31,42-43,49H,12-13,15-21H2,1-9H3/b11-10+,23-14-/t22-,24+,25+,26-,27-,28+,29-,30+,31-,40-,41-/m0/s1

InChI Key

IIKVLVXRTSIVCI-DJKNFJKNSA-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
Bugula neritina	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

Tetracarboxylic acid or derivatives
Macrolide
Furofuran
Ketal
Alpha-acyloxy ketone
Oxane
Gamma butyrolactone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tetrahydrofuran
Secondary alcohol
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	4.66	ChemAxon
pKa (Strongest Acidic)	11.52	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	210.65 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	198.19 m³·mol⁻¹	ChemAxon
Polarizability	83.71 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132552406

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kedei N, Kraft MB, Keck GE, Herald CL, Melody N, Pettit GR, Blumberg PM: Neristatin 1 provides critical insight into bryostatin 1 structure-function relationships. J Nat Prod. 2015 Apr 24;78(4):896-900. doi: 10.1021/acs.jnatprod.5b00094. Epub 2015 Mar 26. [PubMed:25808573 ]
LOTUS database [Link]

Showing NP-Card for (1s,4e,6r,8e,10s,12s,14s,16r,18r,22s,23r,25s,27r)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1⁶,¹⁰.1¹²,¹⁶.0¹,²⁷]tritriacont-4-en-14-yl 2,2-dimethylpropanoate (NP0182566)

MOL for NP0182566 ((1s,4e,6r,8e,10s,12s,14s,16r,18r,22s,23r,25s,27r)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1⁶,¹⁰.1¹²,¹⁶.0¹,²⁷]tritriacont-4-en-14-yl 2,2-dimethylpropanoate)

3D MOL for NP0182566 ((1s,4e,6r,8e,10s,12s,14s,16r,18r,22s,23r,25s,27r)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1⁶,¹⁰.1¹²,¹⁶.0¹,²⁷]tritriacont-4-en-14-yl 2,2-dimethylpropanoate)

3D SDF for NP0182566 ((1s,4e,6r,8e,10s,12s,14s,16r,18r,22s,23r,25s,27r)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1⁶,¹⁰.1¹²,¹⁶.0¹,²⁷]tritriacont-4-en-14-yl 2,2-dimethylpropanoate)

3D-SDF for NP0182566 ((1s,4e,6r,8e,10s,12s,14s,16r,18r,22s,23r,25s,27r)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1⁶,¹⁰.1¹²,¹⁶.0¹,²⁷]tritriacont-4-en-14-yl 2,2-dimethylpropanoate)

PDB for NP0182566 ((1s,4e,6r,8e,10s,12s,14s,16r,18r,22s,23r,25s,27r)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1⁶,¹⁰.1¹²,¹⁶.0¹,²⁷]tritriacont-4-en-14-yl 2,2-dimethylpropanoate)

3D PDB for NP0182566 ((1s,4e,6r,8e,10s,12s,14s,16r,18r,22s,23r,25s,27r)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1⁶,¹⁰.1¹²,¹⁶.0¹,²⁷]tritriacont-4-en-14-yl 2,2-dimethylpropanoate)

SMILES for NP0182566 ((1s,4e,6r,8e,10s,12s,14s,16r,18r,22s,23r,25s,27r)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1⁶,¹⁰.1¹²,¹⁶.0¹,²⁷]tritriacont-4-en-14-yl 2,2-dimethylpropanoate)

INCHI for NP0182566 ((1s,4e,6r,8e,10s,12s,14s,16r,18r,22s,23r,25s,27r)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1⁶,¹⁰.1¹²,¹⁶.0¹,²⁷]tritriacont-4-en-14-yl 2,2-dimethylpropanoate)

Structure for NP0182566 ((1s,4e,6r,8e,10s,12s,14s,16r,18r,22s,23r,25s,27r)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1⁶,¹⁰.1¹²,¹⁶.0¹,²⁷]tritriacont-4-en-14-yl 2,2-dimethylpropanoate)

3D Structure for NP0182566 ((1s,4e,6r,8e,10s,12s,14s,16r,18r,22s,23r,25s,27r)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.1⁶,¹⁰.1¹²,¹⁶.0¹,²⁷]tritriacont-4-en-14-yl 2,2-dimethylpropanoate)