NP-MRD: Showing NP-Card for methyl 2-[(5s,7r,18s,20r)-11,24-dihydroxy-18-(2-methoxy-2-oxoethyl)-7,20-dimethyl-9,22-dioxo-6,19-dioxaheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁶,²¹.0²³,²⁷.0¹⁴,²⁸]octacosa-1,3(8),10(28),11,13,15(27),16(21),23,25-nonaen-5-yl]acetate (NP0241029)

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Record Information

Version

2.0

Created at

2022-09-07 00:59:57 UTC

Updated at

2022-09-07 00:59:57 UTC

NP-MRD ID

NP0241029

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(5s,7r,18s,20r)-11,24-dihydroxy-18-(2-methoxy-2-oxoethyl)-7,20-dimethyl-9,22-dioxo-6,19-dioxaheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁶,²¹.0²³,²⁷.0¹⁴,²⁸]octacosa-1,3(8),10(28),11,13,15(27),16(21),23,25-nonaen-5-yl]acetate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202592D          

 44 50  0  0  1  0            999 V2000
    6.4086    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1086   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3461   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -0.8250    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
 12 30  1  0  0  0  0
 17 30  1  0  0  0  0
 28 31  2  0  0  0  0
 23 31  1  0  0  0  0
 18 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  0  0  0  0
 19 41  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
  6 44  1  0  0  0  0
M  END

     RDKit          3D

 74 80  0  0  0  0  0  0  0  0999 V2000
    6.6865    0.5128    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236    1.7669    0.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219    2.4821    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951    1.9222    2.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    3.8345    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    3.6336    0.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7238    2.7294    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    1.9338   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    2.0691   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    1.3634   -2.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    1.5030   -3.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.4701   -2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -0.2402   -3.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -0.0047   -4.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830   -1.1442   -3.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5958   -1.8599    2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026   -1.1285    3.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -1.2944    4.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -0.2331    2.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    0.4866    3.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    0.3582    5.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    1.3668    3.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    1.5548    2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    0.8333    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    1.0241    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    0.2953   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -0.0751    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246   -2.8112    2.2048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5391   -2.4668    3.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -2.7754    1.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -2.4037   -0.0541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9564   -3.2558   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998   -2.9847   -2.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0919   -3.8564   -3.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7075   -2.6632   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069    2.9810   -1.7858 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1162    4.3074   -2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726    3.0662   -0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0428    0.2240    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285   -0.2390    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212    0.5186    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    4.5549    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045    4.2012    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218    4.6605    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    2.1405    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    3.5411    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -0.5296   -5.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -1.6775   -3.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -2.0132   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -0.1680    5.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    1.9331    4.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    2.2268    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -3.8535    2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231   -2.9010    4.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456   -1.3964    3.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737   -2.9332    3.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206   -1.3182   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694   -3.1893   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -4.3476   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -2.7706   -4.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7517   -3.0760   -5.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693   -4.4409   -5.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -3.2641   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   -3.6618    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    2.5117   -2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019    4.4313   -3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    5.1847   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    4.3933   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 42  1  0
 42 43  1  0
 42 44  1  0
  9 10  1  0
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 44  6  1  0
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  5 48  1  0
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 32 59  1  1
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 33 62  1  0
M  END


  Mrv1652309072202592D          

 44 50  0  0  1  0            999 V2000
    6.4086    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1086   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8711    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3461   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -0.8250    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
 12 30  1  0  0  0  0
 17 30  1  0  0  0  0
 28 31  2  0  0  0  0
 23 31  1  0  0  0  0
 18 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  0  0  0  0
 19 41  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
  6 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241029

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@@H]1CC2=C([C@@H](C)O1)C(=O)C1=C(O)C=CC3=C1C2=C1C=CC(O)=C2C(=O)C4=C(C[C@@H](CC(=O)OC)O[C@@H]4C)C3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C34H30O10/c1-13-25-19(9-15(43-13)11-23(37)41-3)27-17-5-8-22(36)32-30(17)28(18-6-7-21(35)31(29(18)27)33(25)39)20-10-16(12-24(38)42-4)44-14(2)26(20)34(32)40/h5-8,13-16,35-36H,9-12H2,1-4H3/t13-,14-,15+,16+/m1/s1

> <INCHI_KEY>
MLRHPPKTWOMOBV-WCVJEAGWSA-N

> <FORMULA>
C34H30O10

> <MOLECULAR_WEIGHT>
598.604

> <EXACT_MASS>
598.183897166

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
63.482611495255824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(5S,7R,18S,20R)-11,24-dihydroxy-18-(2-methoxy-2-oxoethyl)-7,20-dimethyl-9,22-dioxo-6,19-dioxaheptacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{16,21}.0^{23,27}.0^{14,28}]octacosa-1(27),2(28),3(8),10,12,14,16(21),23,25-nonaen-5-yl]acetate

> <JCHEM_LOGP>
4.374735547333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.809455245287015

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.207375572529019

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9012994678302184

> <JCHEM_POLAR_SURFACE_AREA>
145.66

> <JCHEM_REFRACTIVITY>
158.5932

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(5S,7R,18S,20R)-11,24-dihydroxy-18-(2-methoxy-2-oxoethyl)-7,20-dimethyl-9,22-dioxo-6,19-dioxaheptacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{16,21}.0^{23,27}.0^{14,28}]octacosa-1(27),2(28),3(8),10,12,14,16(21),23,25-nonaen-5-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      11.963   2.461   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.423   2.461   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.653   1.127   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.423  -0.206   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.113   1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.343  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.803  -0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.033  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.803  -2.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.033  -4.207   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.803  -5.541   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.493  -4.207   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.723  -5.541   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.493  -6.875   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.183  -5.541   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.413  -4.207   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.183  -2.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.413  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.127   1.127   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.897   2.461   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.413   1.127   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.183   2.461   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.413   3.795   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.723   2.461   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.493   1.127   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.723  -0.206   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.493  -1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.723  -2.874   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.183  -0.206   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.207   1.127   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.207  -1.540   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.207  -4.207   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.437  -5.541   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.897  -5.541   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.207  -6.875   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.747  -6.875   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.343  -2.874   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.113  -4.207   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.113  -1.540   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   44                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   30                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   20   41                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28    8   30                                                  
CONECT   30   29   12   17                                                  
CONECT   31   28   23   18                                                  
CONECT   32   20   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   35   19                                                       
CONECT   42    9   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    6                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₀O₁₀

Average Mass

598.6040 Da

Monoisotopic Mass

598.18390 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@@H]1CC2=C([C@@H](C)O1)C(=O)C1=C(O)C=CC3=C1C2=C1C=CC(O)=C2C(=O)C4=C(C[C@@H](CC(=O)OC)O[C@@H]4C)C3=C12

InChI Identifier

InChI=1S/C34H30O10/c1-13-25-19(9-15(43-13)11-23(37)41-3)27-17-5-8-22(36)32-30(17)28(18-6-7-21(35)31(29(18)27)33(25)39)20-10-16(12-24(38)42-4)44-14(2)26(20)34(32)40/h5-8,13-16,35-36H,9-12H2,1-4H3/t13-,14-,15+,16+/m1/s1

InChI Key

MLRHPPKTWOMOBV-WCVJEAGWSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces coelicolor	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[(5s,7r,18s,20r)-11,24-dihydroxy-18-(2-methoxy-2-oxoethyl)-7,20-dimethyl-9,22-dioxo-6,19-dioxaheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁶,²¹.0²³,²⁷.0¹⁴,²⁸]octacosa-1,3(8),10(28),11,13,15(27),16(21),23,25-nonaen-5-yl]acetate (NP0241029)

MOL for NP0241029 (methyl 2-[(5s,7r,18s,20r)-11,24-dihydroxy-18-(2-methoxy-2-oxoethyl)-7,20-dimethyl-9,22-dioxo-6,19-dioxaheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁶,²¹.0²³,²⁷.0¹⁴,²⁸]octacosa-1,3(8),10(28),11,13,15(27),16(21),23,25-nonaen-5-yl]acetate)

3D MOL for NP0241029 (methyl 2-[(5s,7r,18s,20r)-11,24-dihydroxy-18-(2-methoxy-2-oxoethyl)-7,20-dimethyl-9,22-dioxo-6,19-dioxaheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁶,²¹.0²³,²⁷.0¹⁴,²⁸]octacosa-1,3(8),10(28),11,13,15(27),16(21),23,25-nonaen-5-yl]acetate)

3D SDF for NP0241029 (methyl 2-[(5s,7r,18s,20r)-11,24-dihydroxy-18-(2-methoxy-2-oxoethyl)-7,20-dimethyl-9,22-dioxo-6,19-dioxaheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁶,²¹.0²³,²⁷.0¹⁴,²⁸]octacosa-1,3(8),10(28),11,13,15(27),16(21),23,25-nonaen-5-yl]acetate)

3D-SDF for NP0241029 (methyl 2-[(5s,7r,18s,20r)-11,24-dihydroxy-18-(2-methoxy-2-oxoethyl)-7,20-dimethyl-9,22-dioxo-6,19-dioxaheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁶,²¹.0²³,²⁷.0¹⁴,²⁸]octacosa-1,3(8),10(28),11,13,15(27),16(21),23,25-nonaen-5-yl]acetate)

PDB for NP0241029 (methyl 2-[(5s,7r,18s,20r)-11,24-dihydroxy-18-(2-methoxy-2-oxoethyl)-7,20-dimethyl-9,22-dioxo-6,19-dioxaheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁶,²¹.0²³,²⁷.0¹⁴,²⁸]octacosa-1,3(8),10(28),11,13,15(27),16(21),23,25-nonaen-5-yl]acetate)

3D PDB for NP0241029 (methyl 2-[(5s,7r,18s,20r)-11,24-dihydroxy-18-(2-methoxy-2-oxoethyl)-7,20-dimethyl-9,22-dioxo-6,19-dioxaheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁶,²¹.0²³,²⁷.0¹⁴,²⁸]octacosa-1,3(8),10(28),11,13,15(27),16(21),23,25-nonaen-5-yl]acetate)

SMILES for NP0241029 (methyl 2-[(5s,7r,18s,20r)-11,24-dihydroxy-18-(2-methoxy-2-oxoethyl)-7,20-dimethyl-9,22-dioxo-6,19-dioxaheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁶,²¹.0²³,²⁷.0¹⁴,²⁸]octacosa-1,3(8),10(28),11,13,15(27),16(21),23,25-nonaen-5-yl]acetate)

INCHI for NP0241029 (methyl 2-[(5s,7r,18s,20r)-11,24-dihydroxy-18-(2-methoxy-2-oxoethyl)-7,20-dimethyl-9,22-dioxo-6,19-dioxaheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁶,²¹.0²³,²⁷.0¹⁴,²⁸]octacosa-1,3(8),10(28),11,13,15(27),16(21),23,25-nonaen-5-yl]acetate)

Structure for NP0241029 (methyl 2-[(5s,7r,18s,20r)-11,24-dihydroxy-18-(2-methoxy-2-oxoethyl)-7,20-dimethyl-9,22-dioxo-6,19-dioxaheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁶,²¹.0²³,²⁷.0¹⁴,²⁸]octacosa-1,3(8),10(28),11,13,15(27),16(21),23,25-nonaen-5-yl]acetate)

3D Structure for NP0241029 (methyl 2-[(5s,7r,18s,20r)-11,24-dihydroxy-18-(2-methoxy-2-oxoethyl)-7,20-dimethyl-9,22-dioxo-6,19-dioxaheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁶,²¹.0²³,²⁷.0¹⁴,²⁸]octacosa-1,3(8),10(28),11,13,15(27),16(21),23,25-nonaen-5-yl]acetate)