NP-MRD: Showing NP-Card for (1r,5s,8z,10e,14s,17s,18s,21r,22r,26s,29z,31e,35s,38s,39s,42r)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1¹⁸,²²]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone (NP0189075)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 05:30:22 UTC

Updated at

2022-09-04 05:30:23 UTC

NP-MRD ID

NP0189075

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5s,8z,10e,14s,17s,18s,21r,22r,26s,29z,31e,35s,38s,39s,42r)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1¹⁸,²²]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone

Description

6,2'-[(4S,7Z,9E,13S,16S)-1,13-Dihydroxy-2,15-dioxo-4,16-dimethyl-3-oxahexadeca-7,9-diene-1,16-diyl]-6',2-[(4S,7Z,9E,13S,16S)-1,13-dihydroxy-2,15-dioxo-4,16-dimethyl-3-oxahexadeca-7,9-diene-1,16-diyl]bis[(2S)-5beta-methyl-6beta-hydroxytetrahydro-2H-pyran] 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. (1r,5s,8z,10e,14s,17s,18s,21r,22r,26s,29z,31e,35s,38s,39s,42r)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1¹⁸,²²]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone is found in Sorangium cellulosum. Based on a literature review very few articles have been published on 6,2'-[(4S,7Z,9E,13S,16S)-1,13-Dihydroxy-2,15-dioxo-4,16-dimethyl-3-oxahexadeca-7,9-diene-1,16-diyl]-6',2-[(4S,7Z,9E,13S,16S)-1,13-dihydroxy-2,15-dioxo-4,16-dimethyl-3-oxahexadeca-7,9-diene-1,16-diyl]bis[(2S)-5beta-methyl-6beta-hydroxytetrahydro-2H-pyran].

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042207302D          

 60 62  0  0  1  0            999 V2000
    4.0174    0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -0.5922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2249   -0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438    0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1958    0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9706    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6881   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3288   -0.7287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8996   -0.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8752   -1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0457   -1.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6285   -2.8085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4140   -2.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8148   -3.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6396   -3.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0377   -4.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6108   -5.0574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0088   -5.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7860   -5.0408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2962   -5.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3880   -4.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5630   -6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3448   -6.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2165   -6.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9340   -7.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7514   -7.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1805   -8.0773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7269   -8.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194   -8.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7860   -8.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005   -9.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1842   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   -9.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5485   -9.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -8.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563   -8.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -7.9409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8447   -8.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692   -7.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -6.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -7.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -5.8611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3303   -6.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -5.0574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1047   -5.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -4.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -3.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7355   -2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -3.6288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4481   -2.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563   -4.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -2.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -1.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -1.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  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  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 18 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  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  1  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 48 55  1  6  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  2  0  0  0  0
 58 60  1  0  0  0  0
  2 60  1  0  0  0  0
M  END

     RDKit          3D

132134  0  0  0  0  0  0  0  0999 V2000
   -3.7368   -4.1779    1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669   -3.8239    0.2483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3056   -4.6936   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -4.2924   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -4.8712    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -6.0585    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -6.5896   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -5.9003   -1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -4.6571   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -4.8943    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -5.1898    0.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4677   -5.5700    1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -4.0595   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -2.7432    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814   -2.2656   -0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907   -1.9521    0.7840 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4134   -2.8335    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468   -0.9516   -0.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4300   -1.4003   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383   -0.2836   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0364    1.0263   -0.4927 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6981    2.1135   -1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563    1.3031   -0.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9338    1.2370   -1.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    0.2700    0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234    2.5958    0.4391 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6941    2.3780    1.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    3.5901   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714    3.3540   -1.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    4.7040    0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865    4.7657    1.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3010    5.1646    2.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    5.8616    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    5.4580    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    6.7045   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    6.7530   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302    5.6367   -1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899    4.8523   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    5.4001    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    4.2502    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    3.1568    0.2772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0742    3.7413   -0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219    2.4699    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829    1.6956    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433    0.7534   -0.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916    2.0946    0.2618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2196    3.3020   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9467    0.9823   -0.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1113    0.9733    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1405    0.0318    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5315   -1.3526    0.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5372   -2.0968   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2613   -1.1681   -0.6842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6244   -0.5058   -1.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848   -0.2688   -0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5359   -2.3943   -1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8952   -2.8357   -2.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6047   -3.5287   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6755   -3.8725    0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -4.2664    0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475   -4.2891    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408   -3.3772    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444   -5.1746    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0043   -2.7577    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966   -4.6492   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -5.7364   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   -3.2165   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -4.7462   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414   -4.2661    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174   -6.6464    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -7.6375   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -6.2009   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -4.3132   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -3.8095   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -4.0724    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -5.8072    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672   -6.0521   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427   -5.7146    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -3.9737   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460   -4.3350   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365   -1.4301    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584   -3.4230    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841   -2.1413    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143   -3.4281    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -0.8515   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -1.7452    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023   -2.2352   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354   -0.1393   -2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150   -0.5411   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5763    0.8969    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0349    2.4961   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100    2.9657   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6210    1.7673   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    1.0853   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407    3.0074    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    1.8698    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    3.8340    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907    4.5515    3.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1443    6.2275    2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760    5.1027    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    6.1211    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    6.7950    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    4.7881    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    4.8806   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    7.6080    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380    7.6545   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    5.4498   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    3.7865   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    6.0107   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    6.0553    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    3.8778    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    4.6569    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    2.3861   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    4.5493   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229    3.2510    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780    1.8190    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2426    2.4612    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032    4.2226   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7895    3.1701   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3350    3.3824   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3924    1.2164   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8214    0.7166    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5637    1.9979    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9903   -0.0869    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4755    0.4551   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3949   -1.7843    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1571   -2.7987   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3097   -1.4033   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0955   -2.6165   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9120   -1.1454   -2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496   -2.1035   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2989   -3.5893   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
 52 51  1  0
 51 50  1  0
 50 49  1  0
 49 48  1  0
 48 55  1  0
 55 53  1  0
 53 54  1  6
 53 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 58 60  1  0
 60  2  1  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  6
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 53 51  1  0
 25 18  1  0
 46 48  1  0
 52127  1  0
 52128  1  0
 52129  1  0
 51126  1  1
 50124  1  0
 50125  1  0
 49122  1  0
 49123  1  0
 48121  1  6
 54130  1  0
 56131  1  6
 57132  1  0
  2 64  1  6
  1 61  1  0
  1 62  1  0
  1 63  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  6 70  1  0
  7 71  1  0
  8 72  1  0
  9 73  1  0
  9 74  1  0
 10 75  1  0
 10 76  1  0
 11 77  1  6
 12 78  1  0
 13 79  1  0
 13 80  1  0
 16 81  1  1
 17 82  1  0
 17 83  1  0
 17 84  1  0
 18 85  1  6
 19 86  1  0
 19 87  1  0
 20 88  1  0
 20 89  1  0
 21 90  1  1
 22 91  1  0
 22 92  1  0
 22 93  1  0
 24 94  1  0
 26 95  1  1
 27 96  1  0
 31 97  1  1
 32 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 35105  1  0
 36106  1  0
 37107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  6
 42114  1  0
 43115  1  0
 43116  1  0
 46117  1  1
 47118  1  0
 47119  1  0
 47120  1  0
M  END


  Mrv1652309042207302D          

 60 62  0  0  1  0            999 V2000
    4.0174    0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -0.5922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2249   -0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438    0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1958    0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9706    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6881   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3288   -0.7287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8996   -0.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8752   -1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0457   -1.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6285   -2.8085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4140   -2.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8148   -3.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6396   -3.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0377   -4.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6108   -5.0574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0088   -5.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7860   -5.0408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2962   -5.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3880   -4.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5630   -6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3448   -6.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2165   -6.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9340   -7.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7514   -7.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1805   -8.0773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7269   -8.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194   -8.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7860   -8.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005   -9.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1842   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   -9.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5485   -9.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -8.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563   -8.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -7.9409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8447   -8.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692   -7.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -6.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -7.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -5.8611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3303   -6.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -5.0574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1047   -5.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -4.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -3.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7355   -2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -3.6288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4481   -2.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563   -4.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -2.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -1.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -1.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  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  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 18 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  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  1  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 48 55  1  6  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  2  0  0  0  0
 58 60  1  0  0  0  0
  2 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@@H]2O[C@@]1(O)C(O)C(=O)O[C@@H](C)CCC=CC=CCC[C@H](O)CC(=O)[C@@H](C)[C@@H]1CC[C@@H](C)[C@@](O)(O1)C(O)C(=O)O[C@@H](C)CCC=CC=CCC[C@H](O)CC(=O)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C46H72O14/c1-29-23-25-39-33(5)37(49)27-35(47)21-17-13-10-8-12-16-20-32(4)58-44(54)42(52)46(56)30(2)24-26-40(60-46)34(6)38(50)28-36(48)22-18-14-9-7-11-15-19-31(3)57-43(53)41(51)45(29,55)59-39/h7-14,29-36,39-42,47-48,51-52,55-56H,15-28H2,1-6H3/b11-7-,12-8-,13-10-,14-9-/t29-,30-,31+,32+,33-,34-,35+,36+,39+,40+,41?,42?,45-,46-/m1/s1

> <INCHI_KEY>
XQJJKTZLLUVWBB-KHNMEQNSSA-N

> <FORMULA>
C46H72O14

> <MOLECULAR_WEIGHT>
849.068

> <EXACT_MASS>
848.492206998

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
35.27653528141744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,8Z,10E,18S,21R,22R,29Z,31E,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1^{18,22}]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone

> <JCHEM_LOGP>
6.268400344666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.733534658401124

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.162667480738742

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7663150387722615

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999993

> <JCHEM_REFRACTIVITY>
228.3214000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8Z,10E,18S,21R,22R,29Z,31E,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1^{18,22}]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       7.499   0.048   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.519  -1.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.753  -0.184   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.122   0.521   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.588   0.992   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.112   1.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.652   1.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.166   0.899   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.612   0.370   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.951  -0.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.147  -1.360   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      22.213  -0.248   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      22.167  -2.514   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.983  -3.820   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      24.352  -3.114   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      23.573  -5.242   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.039  -4.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.921  -6.743   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.461  -6.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.204  -8.123   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.407  -9.441   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.150 -10.789   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.867  -9.409   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      24.820 -10.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      23.124  -8.061   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      23.451 -11.296   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      24.910 -11.789   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      22.804 -12.694   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      24.143 -13.454   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      21.936 -13.966   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      20.870 -15.078   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.890 -16.232   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.636 -15.999   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.267 -16.704   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.801 -17.175   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.277 -17.398   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.737 -17.367   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.224 -17.083   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.778 -16.553   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.438 -15.793   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.242 -14.823   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.177 -15.935   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.222 -13.669   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.406 -12.363   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.037 -13.069   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.816 -10.941   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.350 -11.411   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.468  -9.441   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.929  -9.409   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.186  -8.061   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.983  -6.743   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.240  -5.394   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.522  -6.774   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.570  -5.564   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.265  -8.123   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.938  -4.887   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.479  -4.395   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       6.585  -3.489   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       5.246  -2.729   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       7.453  -2.217   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   60                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23   18                                                       
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   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                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   55                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53   48                                                       
CONECT   56   53   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58    2                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

View in JSmol

Synonyms

Value	Source
6,2'-[(4S,7Z,9E,13S,16S)-1,13-Dihydroxy-2,15-dioxo-4,16-dimethyl-3-oxahexadeca-7,9-diene-1,16-diyl]-6',2-[(4S,7Z,9E,13S,16S)-1,13-dihydroxy-2,15-dioxo-4,16-dimethyl-3-oxahexadeca-7,9-diene-1,16-diyl]bis[(2S)-5b-methyl-6b-hydroxytetrahydro-2H-pyran]	Generator
6,2'-[(4S,7Z,9E,13S,16S)-1,13-Dihydroxy-2,15-dioxo-4,16-dimethyl-3-oxahexadeca-7,9-diene-1,16-diyl]-6',2-[(4S,7Z,9E,13S,16S)-1,13-dihydroxy-2,15-dioxo-4,16-dimethyl-3-oxahexadeca-7,9-diene-1,16-diyl]bis[(2S)-5β-methyl-6β-hydroxytetrahydro-2H-pyran]	Generator

Chemical Formula

C₄₆H₇₂O₁₄

Average Mass

849.0680 Da

Monoisotopic Mass

848.49221 Da

IUPAC Name

(1R,8Z,10E,18S,21R,22R,29Z,31E,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1^{18,22}]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone

Traditional Name

(1R,8Z,10E,18S,21R,22R,29Z,31E,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1^{18,22}]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@@H]2O[C@@]1(O)C(O)C(=O)O[C@@H](C)CCC=CC=CCC[C@H](O)CC(=O)[C@@H](C)[C@@H]1CC[C@@H](C)[C@@](O)(O1)C(O)C(=O)O[C@@H](C)CCC=CC=CCC[C@H](O)CC(=O)[C@H]2C

InChI Identifier

InChI=1S/C46H72O14/c1-29-23-25-39-33(5)37(49)27-35(47)21-17-13-10-8-12-16-20-32(4)58-44(54)42(52)46(56)30(2)24-26-40(60-46)34(6)38(50)28-36(48)22-18-14-9-7-11-15-19-31(3)57-43(53)41(51)45(29,55)59-39/h7-14,29-36,39-42,47-48,51-52,55-56H,15-28H2,1-6H3/b11-7-,12-8-,13-10-,14-9-/t29-,30-,31+,32+,33-,34-,35+,36+,39+,40+,41?,42?,45-,46-/m1/s1

InChI Key

XQJJKTZLLUVWBB-KHNMEQNSSA-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
Sorangium cellulosum	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
Dicarboxylic acid or derivatives
Oxane
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Cyclic ketone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
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	6.27	ChemAxon
pKa (Strongest Acidic)	10.16	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.58 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	228.32 m³·mol⁻¹	ChemAxon
Polarizability	35.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

101383900

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,5s,8z,10e,14s,17s,18s,21r,22r,26s,29z,31e,35s,38s,39s,42r)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1¹⁸,²²]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone (NP0189075)

MOL for NP0189075 ((1r,5s,8z,10e,14s,17s,18s,21r,22r,26s,29z,31e,35s,38s,39s,42r)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1¹⁸,²²]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone)

3D MOL for NP0189075 ((1r,5s,8z,10e,14s,17s,18s,21r,22r,26s,29z,31e,35s,38s,39s,42r)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1¹⁸,²²]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone)

3D SDF for NP0189075 ((1r,5s,8z,10e,14s,17s,18s,21r,22r,26s,29z,31e,35s,38s,39s,42r)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1¹⁸,²²]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone)

3D-SDF for NP0189075 ((1r,5s,8z,10e,14s,17s,18s,21r,22r,26s,29z,31e,35s,38s,39s,42r)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1¹⁸,²²]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone)

PDB for NP0189075 ((1r,5s,8z,10e,14s,17s,18s,21r,22r,26s,29z,31e,35s,38s,39s,42r)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1¹⁸,²²]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone)

3D PDB for NP0189075 ((1r,5s,8z,10e,14s,17s,18s,21r,22r,26s,29z,31e,35s,38s,39s,42r)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1¹⁸,²²]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone)

SMILES for NP0189075 ((1r,5s,8z,10e,14s,17s,18s,21r,22r,26s,29z,31e,35s,38s,39s,42r)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1¹⁸,²²]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone)

INCHI for NP0189075 ((1r,5s,8z,10e,14s,17s,18s,21r,22r,26s,29z,31e,35s,38s,39s,42r)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1¹⁸,²²]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone)

Structure for NP0189075 ((1r,5s,8z,10e,14s,17s,18s,21r,22r,26s,29z,31e,35s,38s,39s,42r)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1¹⁸,²²]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone)

3D Structure for NP0189075 ((1r,5s,8z,10e,14s,17s,18s,21r,22r,26s,29z,31e,35s,38s,39s,42r)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1¹⁸,²²]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone)