Np mrd loader

Showing NP-Card for erythrophlesin D (NP0038340)

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Record Information
Version2.0
Created at2021-06-20 21:03:27 UTC
Updated at2021-06-30 00:11:04 UTC
NP-MRD IDNP0038340
Secondary Accession NumbersNone
Natural Product Identification
Common Nameerythrophlesin D
Provided ByJEOL DatabaseJEOL Logo
DescriptionMethyl (1R,2S,4aR,4bS,8R,8aS,9R,10aR)-2-({2-[(1R,2E,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-tetradecahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. erythrophlesin D is found in Erythrophleum fordii and Erythrophleum succirubrum. erythrophlesin D was first documented in 2009 (Miyagawa, T., et al.). Based on a literature review very few articles have been published on methyl (1R,2S,4aR,4bS,8R,8aS,9R,10aR)-2-({2-[(1R,2E,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-tetradecahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0038340 (erythrophlesin D)


  Mrv1652306202123033D          

123128  0  0  0  0            999 V2000
   11.2833   -2.1080    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8082   -0.8696   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705   -0.6702   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7126   -1.5070    0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0119    0.6902   -0.9081 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2258    1.6536   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631    0.4148   -2.3291 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4341    1.4463   -2.7631 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2016    1.5005   -1.8569 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4416    1.1302   -0.3590 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0666   -0.3581   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    2.0486    0.5512 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0079    1.9120    0.2347 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1506    2.8213    1.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3974    2.4899    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    2.0366    3.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    1.7210    3.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    1.9178    4.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    1.1161    1.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6568    1.6035    0.7420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7695    0.4701   -0.3089 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.7924    0.5244   -2.2922 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5606    1.5582   -3.7204 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.4298   -2.3911   -1.0651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4746   -3.3497   -2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -1.8397   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766   -2.3113   -1.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -0.7349    0.1463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4248   -0.4553    0.6481 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0616   -1.6866    1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -0.1770   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.8725   -1.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -1.2370   -0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -1.0909   -1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    2.6799    2.9889 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1916    4.1741    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857    1.8335    2.0707 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.4984    1.7079    3.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2106    0.7578    1.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0700   -2.1769    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8388   -2.9494   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1020    2.7291    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0038340 (erythrophlesin D)

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
   11.2833   -2.1080    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8082   -0.8696   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705   -0.6702   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7126   -1.5070    0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0119    0.6902   -0.9081 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2258    1.6536   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631    0.4148   -2.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341    1.4463   -2.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0666   -0.3581   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    2.0486    0.5512 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0079    1.9120    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    2.8213    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0589    1.7210    3.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    1.9178    4.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    1.1161    1.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0616   -1.6866    1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -0.1770   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.8725   -1.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -1.2370   -0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -1.0909   -1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    2.6799    2.9889 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0038340 (erythrophlesin D)


  Mrv1652306202123033D          

123128  0  0  0  0            999 V2000
   11.2833   -2.1080    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8082   -0.8696   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705   -0.6702   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7126   -1.5070    0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0119    0.6902   -0.9081 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2258    1.6536   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631    0.4148   -2.3291 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4341    1.4463   -2.7631 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2016    1.5005   -1.8569 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4416    1.1302   -0.3590 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0666   -0.3581   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    2.0486    0.5512 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0079    1.9120    0.2347 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1506    2.8213    1.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3974    2.4899    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    2.0366    3.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    1.7210    3.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    1.9178    4.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    1.1161    1.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    0.7432    1.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2209    1.9607    1.1183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6568    1.6035    0.7420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7695    0.4701   -0.3089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3580    1.0387   -1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699   -0.0653   -0.3659 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.8567   -0.6415   -1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6951   -0.6580   -2.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6376    0.4395   -3.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3822    1.2060   -3.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7924    0.5244   -2.2922 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2349   -0.4783   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6658    1.6888   -2.4811 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5606    1.5582   -3.7204 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8692    1.8789   -4.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -1.7926   -1.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3466   -2.6036   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305   -1.2603   -1.3589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4298   -2.3911   -1.0651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4746   -3.3497   -2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -1.8397   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766   -2.3113   -1.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -0.7349    0.1463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4248   -0.4553    0.6481 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0616   -1.6866    1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -0.1770   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.8725   -1.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -1.2370   -0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -1.0909   -1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    2.6799    2.9889 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1916    4.1741    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857    1.8335    2.0707 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2617    2.0643    2.4105 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4984    1.7079    3.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2048    1.2910    1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106    0.7578    1.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9413    1.4091   -0.0085 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0700   -2.1769    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8388   -2.9494   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -2.1413   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9272    2.6298   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9943    1.2600   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7019    1.8199   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2855    0.4013   -3.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -0.5837   -2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9046    2.4372   -2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149    1.2420   -3.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    2.5196   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    0.8489   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -0.5398   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5645   -1.0110   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140   -0.7140    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911    3.0904    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.8821    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    2.1571   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    3.8706    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    2.7291    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    1.8845    4.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    0.4008    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    2.4303    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466    2.7367    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    2.5133    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868    1.3068    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    1.6010   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935    1.7528   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    0.2612   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066   -0.4438    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    1.5094   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724    1.8190    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4233    1.3199   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0370    0.1411    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7000   -1.4675   -3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2862   -0.7127   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6621   -1.4049   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1347   -0.0611   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2820    1.8006   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0332    2.5795   -2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3987    2.2574   -3.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9667    0.5462   -3.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9231    1.6451   -4.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9437   -2.4765   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4154   -2.8396   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160   -3.5593   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771   -2.0702    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -0.8808   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   -2.9124   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -3.5838   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -1.1502    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -1.8637    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -2.6073    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -1.5429    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.9796   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -1.0225   -2.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -0.2140   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603    2.2936    4.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    4.3346    3.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028    4.6214    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148    4.7325    3.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    0.7852    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5367    3.1181    2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4141    1.3598    3.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708    2.4892   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0038340

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])N(C(=O)C(\[H])=C1/C([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]3([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C4/C([H])([H])C([H])([H])[C@@]5([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]6([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]56C([H])([H])[H])[C@@]4([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H65NO12/c1-23-25(21-30(48)46(7)19-20-47)11-13-28-32(23)35(51)37(53)39-43(28,4)18-15-29(45(39,6)41(55)57-9)58-31(49)22-26-12-14-27-33(24(26)2)34(50)36(52)38-42(27,3)16-10-17-44(38,5)40(54)56-8/h21-24,27-29,32-35,38-39,47,50-51H,10-20H2,1-9H3/b25-21+,26-22+/t23-,24-,27-,28-,29-,32-,33-,34+,35+,38+,39+,42+,43+,44-,45-/m0/s1

> <INCHI_KEY>
NDCNIRNRMJQPQG-YZPGMQLWSA-N

> <FORMULA>
C45H65NO12

> <MOLECULAR_WEIGHT>
812.01

> <EXACT_MASS>
811.450676537

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
89.54830614865355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2-({2-[(1R,2E,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-tetradecahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
4.2716593866666654

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.424318369682307

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.824276621923627

> <JCHEM_PKA_STRONGEST_BASIC>
-0.018091597198005238

> <JCHEM_POLAR_SURFACE_AREA>
194.04

> <JCHEM_REFRACTIVITY>
213.64700000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2-({2-[(1R,2E,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0038340 (erythrophlesin D)

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
   11.2833   -2.1080    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8082   -0.8696   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705   -0.6702   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7126   -1.5070    0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0119    0.6902   -0.9081 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2258    1.6536   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631    0.4148   -2.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341    1.4463   -2.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016    1.5005   -1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416    1.1302   -0.3590 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0666   -0.3581   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    2.0486    0.5512 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0079    1.9120    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    2.8213    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    2.4899    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    2.0366    3.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    1.7210    3.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    1.9178    4.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    1.1161    1.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    0.7432    1.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2209    1.9607    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    1.6035    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    0.4701   -0.3089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3580    1.0387   -1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699   -0.0653   -0.3659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3184    1.0328   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7473    0.4926   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8567   -0.6415   -1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6951   -0.6580   -2.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0038340 (erythrophlesin D)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      11.283  -2.108   0.030  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.808  -0.870  -0.499  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.470  -0.670  -0.337  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.713  -1.507   0.138  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.012   0.690  -0.908  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.226   1.654  -1.029  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.463   0.415  -2.329  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.434   1.446  -2.763  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.202   1.500  -1.857  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.442   1.130  -0.359  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.067  -0.358  -0.159  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.520   2.049   0.551  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.008   1.912   0.235  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.151   2.821   1.108  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.397   2.490   2.558  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.481   2.037   3.437  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.059   1.721   3.194  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.191   1.918   4.030  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.892   1.116   1.994  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.454   0.743   1.639  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.221   1.961   1.118  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.657   1.603   0.742  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.769   0.470  -0.309  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.358   1.039  -1.690  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.270  -0.065  -0.366  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.318   1.033  -0.665  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.747   0.493  -0.696  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.857  -0.642  -1.683  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.695  -0.658  -2.738  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.638   0.440  -3.047  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.382   1.206  -3.973  0.00  0.00           O+0
HETATM   32  N   UNK     0      -9.792   0.524  -2.292  0.00  0.00           N+0
HETATM   33  C   UNK     0     -10.235  -0.478  -1.332  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.666   1.689  -2.481  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.561   1.558  -3.720  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.869   1.879  -4.924  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.893  -1.793  -1.442  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.347  -2.604  -0.220  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.431  -1.260  -1.359  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.430  -2.391  -1.065  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.475  -3.350  -2.116  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.014  -1.840  -0.893  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.077  -2.311  -1.532  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.876  -0.735   0.146  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.425  -0.455   0.648  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.062  -1.687   1.472  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.583  -0.177  -0.487  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.650   0.873  -1.114  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.404  -1.237  -0.724  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.254  -1.091  -1.862  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.846   2.680   2.989  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.192   4.174   3.056  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.786   1.833   2.071  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.262   2.064   2.410  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.498   1.708   3.770  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.205   1.291   1.492  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.211   0.758   1.966  0.00  0.00           O+0
HETATM   58  C   UNK     0       7.941   1.409  -0.009  0.00  0.00           C+0
HETATM   59  H   UNK     0      11.070  -2.177   1.101  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.839  -2.949  -0.510  0.00  0.00           H+0
HETATM   61  H   UNK     0      12.367  -2.141  -0.109  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.927   2.630  -1.427  0.00  0.00           H+0
HETATM   63  H   UNK     0      10.994   1.260  -1.705  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.702   1.820  -0.057  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.286   0.401  -3.056  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.016  -0.584  -2.398  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.905   2.437  -2.786  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.115   1.242  -3.792  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.802   2.520  -1.940  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.425   0.849  -2.278  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.000  -0.540  -0.314  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.564  -1.011  -0.877  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.314  -0.714   0.845  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.791   3.090   0.323  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.671   0.882   0.391  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.812   2.157  -0.814  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.406   3.871   0.919  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.102   2.729   0.817  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.756   1.885   4.478  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.971   0.401   2.548  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.694   2.430   0.283  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.247   2.737   1.894  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.150   2.513   0.379  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.187   1.307   1.657  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.427   1.601  -1.652  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.094   1.753  -2.070  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.238   0.261  -2.449  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.507  -0.444   0.640  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.116   1.509  -1.630  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.272   1.819   0.096  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.423   1.320  -0.935  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.037   0.141   0.302  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.700  -1.468  -3.459  0.00  0.00           H+0
HETATM   94  H   UNK     0     -11.286  -0.713  -1.525  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.662  -1.405  -1.397  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.135  -0.061  -0.326  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.282   1.801  -1.582  0.00  0.00           H+0
HETATM   98  H   UNK     0     -10.033   2.579  -2.574  0.00  0.00           H+0
HETATM   99  H   UNK     0     -12.399   2.257  -3.643  0.00  0.00           H+0
HETATM  100  H   UNK     0     -11.967   0.546  -3.815  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.923   1.645  -4.799  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.944  -2.477  -2.301  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.415  -2.840  -0.281  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.816  -3.559  -0.164  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.177  -2.070   0.721  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.205  -0.881  -2.367  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.667  -2.912  -0.132  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.545  -3.584  -2.319  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.381  -1.150   1.035  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.581  -1.864   2.342  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.057  -2.607   0.879  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.083  -1.543   1.843  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.887  -1.980  -1.928  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.654  -1.022  -2.775  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.899  -0.214  -1.758  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.960   2.294   4.012  0.00  0.00           H+0
HETATM  117  H   UNK     0       6.128   4.335   3.601  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.303   4.621   2.064  0.00  0.00           H+0
HETATM  119  H   UNK     0       4.415   4.732   3.591  0.00  0.00           H+0
HETATM  120  H   UNK     0       5.551   0.785   2.306  0.00  0.00           H+0
HETATM  121  H   UNK     0       7.537   3.118   2.293  0.00  0.00           H+0
HETATM  122  H   UNK     0       8.414   1.360   3.805  0.00  0.00           H+0
HETATM  123  H   UNK     0       8.071   2.489  -0.190  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7   58    3    6                                             
CONECT    6    5   62   63   64                                             
CONECT    7    5    8   65   66                                             
CONECT    8    9    7   67   68                                             
CONECT    9    8   10   69   70                                             
CONECT   10    9   58   12   11                                             
CONECT   11   10   71   72   73                                             
CONECT   12   10   74   53   13                                             
CONECT   13   12   14   75   76                                             
CONECT   14   15   13   77   78                                             
CONECT   15   16   14   51                                                  
CONECT   16   15   17   79                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   20   17                                                       
CONECT   20   45   21   19   80                                             
CONECT   21   22   20   81   82                                             
CONECT   22   21   23   83   84                                             
CONECT   23   22   44   25   24                                             
CONECT   24   23   85   86   87                                             
CONECT   25   23   39   26   88                                             
CONECT   26   25   27   89   90                                             
CONECT   27   28   26   91   92                                             
CONECT   28   27   37   29                                                  
CONECT   29   28   30   93                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32   94   95   96                                             
CONECT   34   32   35   97   98                                             
CONECT   35   34   36   99  100                                             
CONECT   36   35  101                                                       
CONECT   37   39   28   38  102                                             
CONECT   38   37  103  104  105                                             
CONECT   39   40   25   37  106                                             
CONECT   40   42   39   41  107                                             
CONECT   41   40  108                                                       
CONECT   42   44   40   43                                                  
CONECT   43   42                                                            
CONECT   44   45   23   42  109                                             
CONECT   45   20   44   46   47                                             
CONECT   46   45  110  111  112                                             
CONECT   47   45   49   48                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49  113  114  115                                             
CONECT   51   52   53   15  116                                             
CONECT   52   51  117  118  119                                             
CONECT   53  120   54   12   51                                             
CONECT   54   55   56   53  121                                             
CONECT   55   54  122                                                       
CONECT   56   57   58   54                                                  
CONECT   57   56                                                            
CONECT   58    5   10   56  123                                             
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70    9                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   14                                                            
CONECT   79   16                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   22                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   26                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   27                                                            
CONECT   93   29                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   38                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   44                                                            
CONECT  110   46                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   50                                                            
CONECT  114   50                                                            
CONECT  115   50                                                            
CONECT  116   51                                                            
CONECT  117   52                                                            
CONECT  118   52                                                            
CONECT  119   52                                                            
CONECT  120   53                                                            
CONECT  121   54                                                            
CONECT  122   55                                                            
CONECT  123   58                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  256    0
END
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3D PDB for NP0038340 (erythrophlesin D)

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SMILES for NP0038340 (erythrophlesin D)
[H]OC([H])([H])C([H])([H])N(C(=O)C(\[H])=C1/C([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]3([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C4/C([H])([H])C([H])([H])[C@@]5([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]6([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]56C([H])([H])[H])[C@@]4([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0038340 (erythrophlesin D)
InChI=1S/C45H65NO12/c1-23-25(21-30(48)46(7)19-20-47)11-13-28-32(23)35(51)37(53)39-43(28,4)18-15-29(45(39,6)41(55)57-9)58-31(49)22-26-12-14-27-33(24(26)2)34(50)36(52)38-42(27,3)16-10-17-44(38,5)40(54)56-8/h21-24,27-29,32-35,38-39,47,50-51H,10-20H2,1-9H3/b25-21+,26-22+/t23-,24-,27-,28-,29-,32-,33-,34+,35+,38+,39+,42+,43+,44-,45-/m0/s1
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View in JSmol
Synonyms
ValueSource
Methyl (1R,2S,4ar,4BS,8R,8as,9R,10ar)-2-({2-[(1R,2E,4as,4BR,8S,8ar,10R,10as)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-tetradecahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylic acidGenerator
Chemical FormulaC45H65NO12
Average Mass812.0100 Da
Monoisotopic Mass811.45068 Da
IUPAC Namemethyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2-({2-[(1R,2E,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-tetradecahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate
Traditional Namemethyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2-({2-[(1R,2E,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])C([H])([H])N(C(=O)C(\[H])=C1/C([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]3([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C4/C([H])([H])C([H])([H])[C@@]5([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]6([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]56C([H])([H])[H])[C@@]4([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C45H65NO12/c1-23-25(21-30(48)46(7)19-20-47)11-13-28-32(23)35(51)37(53)39-43(28,4)18-15-29(45(39,6)41(55)57-9)58-31(49)22-26-12-14-27-33(24(26)2)34(50)36(52)38-42(27,3)16-10-17-44(38,5)40(54)56-8/h21-24,27-29,32-35,38-39,47,50-51H,10-20H2,1-9H3/b25-21+,26-22+/t23-,24-,27-,28-,29-,32-,33-,34+,35+,38+,39+,42+,43+,44-,45-/m0/s1
InChI KeyNDCNIRNRMJQPQG-YZPGMQLWSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Erythrophleum fordiiLOTUS Database
Erythrophleum succirubrumJEOL database
    • Miyagawa, T., et al, Tetrahedron Lett. 50, 4658 (2009)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassOxosteroids  
Direct ParentOxosteroids  
Alternative Parents
Substituents
  • Cassane diterpenoid
    • 

  • Diterpenoid
    • 

  • 6-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Oxosteroid
    • 

  • 7-oxosteroid
    • 

  • Hydrophenanthrene
    • 

  • Phenanthrene
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Cyclic alcohol
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Tertiary carboxylic acid amide
    • 

  • Methyl ester
    • 

  • Carboxamide group
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Alkanolamine
    • 

  • Carboxylic acid derivative
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.35ALOGPS
logP4.27ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)12.82ChemAxon
pKa (Strongest Basic)-0.018ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area194.04 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity213.65 m³·mol⁻¹ChemAxon
Polarizability89.55 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44192087  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Miyagawa, T., et al. (2009). Miyagawa, T., et al, Tetrahedron Lett. 50, 4658 (2009). Tetrahedron Lett.