NP-MRD: Showing NP-Card for Antibiotic X 14667A (NP0062121)

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Record Information

Version

2.0

Created at

2022-04-28 06:47:07 UTC

Updated at

2022-04-28 06:47:07 UTC

NP-MRD ID

NP0062121

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic X 14667A

Description

(2R,3R,4S)-4-[(2R,5S,7R,8R,9R)-9-hydroxy-2-[(2R,2'R,3'R,5S,5'R)-5'-[(2R,3R,5S,6S)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-C-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]-3-methoxy-2-methylpentanoic acid belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Antibiotic X 14667A is found in Streptomyces cinnamonensis and Streptomyces cinnamonensis subsp. urethanofaciens. Based on a literature review very few articles have been published on (2R,3R,4S)-4-[(2R,5S,7R,8R,9R)-9-hydroxy-2-[(2R,2'R,3'R,5S,5'R)-5'-[(2R,3R,5S,6S)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-C-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]-3-methoxy-2-methylpentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208472D          

 57 62  0  0  1  0            999 V2000
    2.5070   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    0.9198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3780    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    0.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    1.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2245    1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    2.2601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0728    2.5151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0728    3.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    3.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8033    2.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    4.3796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5853    4.9927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3303    5.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234    5.9489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9713    5.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2263    4.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    5.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    5.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    5.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    6.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775    6.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    7.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    7.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    8.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    9.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107   10.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   10.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972   10.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968    9.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684    6.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    4.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403    2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    1.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5070   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5070   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  1  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  1  0  0  0
 16 19  1  6  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
 19 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  1  0  0  0
 28 30  1  6  0  0  0
 28 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 27 44  1  6  0  0  0
 25 45  1  6  0  0  0
 20 46  1  6  0  0  0
 11 47  1  1  0  0  0
  1 48  1  6  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  2  0  0  0  0
 51 53  1  0  0  0  0
 50 54  1  1  0  0  0
 49 55  1  6  0  0  0
 55 56  1  0  0  0  0
 48 57  1  1  0  0  0
M  END

     RDKit          3D

126131  0  0  0  0  0  0  0  0999 V2000
   -9.7692   -1.4017   -2.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0230   -0.5734   -1.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9115   -0.1298   -0.6992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8283   -0.5890    0.7141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9607   -0.1691    1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4612   -0.3817    1.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5906   -1.1179    0.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662   -1.0223    0.8211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4823   -1.8846   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -0.8737   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    0.3379   -0.1159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8108    1.5582   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    0.3179    0.6784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4012    1.5413    1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    1.9760    1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    0.7643    0.7441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1458   -0.3206    1.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    1.0967   -0.0789 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2335   -0.0053   -0.8231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -0.4921   -0.2962 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1900   -1.3227   -1.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3453   -1.8165   -0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566   -2.3516   -1.6283 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8379   -3.6698   -1.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316   -2.5346   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625   -1.2339   -0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789   -1.0266    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8544    0.5778    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0153    0.1553    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0161    1.9423    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287    0.9768    2.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9188   -0.2522    2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7667   -0.5032    1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4493   -1.6633   -2.9455 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3595   -2.4044   -3.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511   -1.5254   -3.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.5784   -2.6222 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9755   -0.3059   -3.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    0.7152    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294    1.5680    0.7140 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3235    3.0424    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687    0.3973   -0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959    0.2529    0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123   -1.6696    2.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251   -0.8754    3.1512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3438    0.4001    3.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1127    2.0175   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1974   -0.8037   -3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0887   -2.2557   -2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0512   -0.6034   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9410   -1.7240    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9076   -0.2971    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0320   -0.9240    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9403    0.8449    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1932    0.6860    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -2.5285    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496   -2.4878   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643   -1.1498   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143   -0.6532   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171    2.4118   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    1.8825   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    1.3073   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887   -0.6393    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    2.2918    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    1.2635    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    2.9057    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5518    1.8870   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -1.1365    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284   -2.1868   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677   -3.7599   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   -2.8867   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6069   -3.2560   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9708    1.1092    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9686    1.6655    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9040    0.0813    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9909    0.7021   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0407   -0.9295    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4565    2.4668    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5363    2.8759    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4321    1.1498    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3107   -1.0113    3.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2591   -1.4638    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8287   -0.6215   -2.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208472D          

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  1 48  1  6  0  0  0
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 48 57  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0062121

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]([C@H](C)[C@@H]1O[C@]2(CC[C@@](C)(O2)[C@@H]2CC[C@@](C)(O2)[C@@H]2O[C@H](C[C@H]2C)[C@@H]2O[C@](O)(COC(=O)NCCC3=CC=CC=C3)[C@@H](C)C[C@H]2C)C[C@@H](O)[C@H]1C)[C@@H](C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H69NO12/c1-25-21-27(3)44(50,24-52-40(49)45-20-16-31-13-11-10-12-14-31)56-35(25)33-22-26(2)38(53-33)42(8)17-15-34(54-42)41(7)18-19-43(57-41)23-32(46)28(4)37(55-43)29(5)36(51-9)30(6)39(47)48/h10-14,25-30,32-38,46,50H,15-24H2,1-9H3,(H,45,49)(H,47,48)/t25-,26-,27+,28-,29+,30-,32-,33-,34+,35-,36-,37-,38-,41-,42-,43+,44-/m1/s1

> <INCHI_KEY>
BMTPRPLWWXOKLI-CVYYQKRWSA-N

> <FORMULA>
C44H69NO12

> <MOLECULAR_WEIGHT>
804.031

> <EXACT_MASS>
803.481976666

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
87.95342701627149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-4-[(2R,5S,7R,8R,9R)-9-hydroxy-2-[(2R,2'R,3'R,5S,5'R)-5'-[(2R,3R,5S,6S)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)carbamoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
6.638135078333333

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.071437013965278

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.236159758535465

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928957471028718

> <JCHEM_POLAR_SURFACE_AREA>
171.47

> <JCHEM_REFRACTIVITY>
209.94830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S)-4-[(2R,5S,7R,8R,9R)-9-hydroxy-2-[(2R,2'R,3'R,5S,5'R)-5'-[(2R,3R,5S,6S)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)carbamoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.140  -0.564   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.450   3.437   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.530   1.717   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.572   0.583   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.972   1.224   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.795   2.754   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.286   3.059   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.295   3.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.271   4.219   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.736   4.695   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.736   6.235   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.271   6.711   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.366   5.465   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.795   8.175   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.826   9.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.350  10.784   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.844  11.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.813   9.960   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.289   8.495   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.633  10.950   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.333   9.536   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.775  10.605   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.402  12.100   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.078  12.524   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       1.510  13.169   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.138  14.664   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.245  15.733   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.873  17.228   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.393  17.652   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.020  19.146   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.128  20.216   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.608  19.792   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.981  18.297   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.368  12.569   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.332   9.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.982   3.790   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.641   2.940   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.450  -1.897   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.680  -3.231   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.450  -4.565   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.680  -5.898   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.450  -7.232   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       3.140  -5.898   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.990  -4.565   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.140  -3.231   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.370  -1.897   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.990  -1.897   0.000  0.00  0.00           C+0
CONECT    1    2    6   48                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9   12                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   47                                             
CONECT   12   11    3                                                       
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16   13                                                       
CONECT   18   16                                                            
CONECT   19   16   20   23                                                  
CONECT   20   19   21   46                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   19                                                       
CONECT   24   22   25   29                                                  
CONECT   25   24   26   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   44                                                  
CONECT   28   27   29   30   31                                             
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   27                                                            
CONECT   45   25                                                            
CONECT   46   20                                                            
CONECT   47   11                                                            
CONECT   48    1   49   57                                                  
CONECT   49   48   50   55                                                  
CONECT   50   49   51   54                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   50                                                            
CONECT   55   49   56                                                       
CONECT   56   55                                                            
CONECT   57   48                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4S)-4-[(2R,5S,7R,8R,9R)-9-Hydroxy-2-[(2R,2'r,3'r,5S,5'r)-5'-[(2R,3R,5S,6S)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-C-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate	Generator

Chemical Formula

C₄₄H₆₉NO₁₂

Average Mass

804.0310 Da

Monoisotopic Mass

803.48198 Da

IUPAC Name

(2R,3R,4S)-4-[(2R,5S,7R,8R,9R)-9-hydroxy-2-[(2R,2'R,3'R,5S,5'R)-5'-[(2R,3R,5S,6S)-6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)carbamoyl]oxy}methyl)oxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]([C@H](C)[C@@H]1O[C@]2(CC[C@@](C)(O2)[C@@H]2CC[C@@](C)(O2)[C@@H]2O[C@H](C[C@H]2C)[C@@H]2O[C@](O)(COC(=O)NCCC3=CC=CC=C3)[C@@H](C)C[C@H]2C)C[C@@H](O)[C@H]1C)[C@@H](C)C(O)=O

InChI Identifier

InChI=1S/C44H69NO12/c1-25-21-27(3)44(50,24-52-40(49)45-20-16-31-13-11-10-12-14-31)56-35(25)33-22-26(2)38(53-33)42(8)17-15-34(54-42)41(7)18-19-43(57-41)23-32(46)28(4)37(55-43)29(5)36(51-9)30(6)39(47)48/h10-14,25-30,32-38,46,50H,15-24H2,1-9H3,(H,45,49)(H,47,48)/t25-,26-,27+,28-,29+,30-,32-,33-,34+,35-,36-,37-,38-,41-,42-,43+,44-/m1/s1

InChI Key

BMTPRPLWWXOKLI-CVYYQKRWSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces cinnamonensis	LOTUS Database	35616633
Streptomyces cinnamonensis subsp. urethanofaciens	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Benzenoid
Oxane
Monocyclic benzene moiety
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.91	ALOGPS
logP	6.64	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	171.47 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	209.95 m³·mol⁻¹	ChemAxon
Polarizability	87.95 Å³	ChemAxon
Number of Rings	6	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

163051789

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic X 14667A (NP0062121)

MOL for NP0062121 (Antibiotic X 14667A)

3D MOL for NP0062121 (Antibiotic X 14667A)

3D SDF for NP0062121 (Antibiotic X 14667A)

3D-SDF for NP0062121 (Antibiotic X 14667A)

PDB for NP0062121 (Antibiotic X 14667A)

3D PDB for NP0062121 (Antibiotic X 14667A)

SMILES for NP0062121 (Antibiotic X 14667A)

INCHI for NP0062121 (Antibiotic X 14667A)

Structure for NP0062121 (Antibiotic X 14667A)

3D Structure for NP0062121 (Antibiotic X 14667A)