NP-MRD: Showing NP-Card for 17-Formyl-17-demethoxy18-O,21-O-dihydrogeldanamycin (NP0005497)

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Record Information

Version

2.0

Created at

2020-12-09 02:43:32 UTC

Updated at

2021-07-15 16:52:10 UTC

NP-MRD ID

NP0005497

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-Formyl-17-demethoxy18-O,21-O-dihydrogeldanamycin

Provided By

NPAtlas

Description

17-Formyl-17-demethoxy18-O,21-O-dihydrogeldanamycin belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. 17-Formyl-17-demethoxy18-O,21-O-dihydrogeldanamycin is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on 17-Formyl-17-demethoxy18-O,21-O-dihydrogeldanamycin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118033D          

 80 81  0  0  0  0            999 V2000
   -3.8381    3.4815   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    2.4442    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    1.7603   -1.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0880    1.7809   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295    1.4581   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    2.0183    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    3.2719    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    3.8634    2.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    4.0483    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    5.3098    0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    3.5698    0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    2.2637    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    2.2958   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    1.2754   -1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    1.3701   -2.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444    0.1185   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -0.9654   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987   -0.7530   -2.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779   -0.0052    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    1.1014    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    0.9177    2.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120   -1.3976    0.8915 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9774   -2.4393    0.2389 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2065   -3.8269    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -2.2351    0.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6196   -2.1448    1.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6959   -3.3464    1.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -3.1009    3.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -1.8319    0.8503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5550   -2.6270    1.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -2.1261   -0.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8210   -2.6087   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -1.2794   -1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480   -0.4330   -1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -0.1394   -3.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    0.2696   -1.0158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3409    0.3180   -1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    0.0809   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    0.1193   -0.6787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539   -0.1918    0.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    3.0164   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    3.8385    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    4.2724   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6624    2.0655   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8757    4.2903    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    4.6910    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    4.4490    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3245   -1.8961   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9084   -1.6839    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -1.6525    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -2.5833   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -4.3991    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -4.4543    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -3.7843    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -1.4007   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -3.2090   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -1.3755    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -2.6048    3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -4.0779    3.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -2.4267    3.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.8206    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -3.5714    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -3.1019   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -2.2404   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -3.7146   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -2.2898    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -1.2995   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -1.0378   -3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.1103   -3.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    0.7125   -3.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856    0.0167    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1821    1.0134   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3063   -0.7362   -0.6301 H   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36  3  1  0  0  0  0
 20 12  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 44  1  6  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 11 51  1  0  0  0  0
 13 52  1  0  0  0  0
 15 53  1  0  0  0  0
 17 54  1  0  0  0  0
 21 55  1  0  0  0  0
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 23 58  1  6  0  0  0
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 35 77  1  0  0  0  0
 36 78  1  1  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
M  END

     RDKit          3D

 80 81  0  0  0  0  0  0  0  0999 V2000
   -3.8381    3.4815   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    2.4442    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    1.7603   -1.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0880    1.7809   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295    1.4581   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    2.0183    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    3.2719    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    3.8634    2.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    4.0483    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    5.3098    0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    3.5698    0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    2.2637    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    2.2958   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    1.2754   -1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    1.3701   -2.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444    0.1185   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -0.9654   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987   -0.7530   -2.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779   -0.0052    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2989    0.9177    2.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2065   -3.8269    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1480   -0.4330   -1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -0.1394   -3.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    0.2696   -1.0158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3409    0.3180   -1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9650   -1.3755    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -2.6048    3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3635   -2.4267    3.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.8206    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -3.5714    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -3.1019   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -2.2404   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -3.7146   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -2.2898    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -1.2995   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -1.0378   -3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.1103   -3.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    0.7125   -3.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856    0.0167    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1821    1.0134   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3063   -0.7362   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36  3  1  0
 20 12  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  6
  4 45  1  0
  5 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
 11 51  1  0
 13 52  1  0
 15 53  1  0
 17 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  6
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  1
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  1
 30 69  1  0
 31 70  1  6
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  1
 39 79  1  0
 39 80  1  0
M  END


  Mrv1652307012118033D          

 80 81  0  0  0  0            999 V2000
   -3.8381    3.4815   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    2.4442    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    1.7603   -1.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0880    1.7809   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295    1.4581   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    2.0183    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    3.2719    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    3.8634    2.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    4.0483    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    5.3098    0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    3.5698    0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    2.2637    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    2.2958   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    1.2754   -1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    1.3701   -2.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444    0.1185   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -0.9654   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987   -0.7530   -2.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779   -0.0052    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    1.1014    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    0.9177    2.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120   -1.3976    0.8915 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9774   -2.4393    0.2389 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2065   -3.8269    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -2.2351    0.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6196   -2.1448    1.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6959   -3.3464    1.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -3.1009    3.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -1.8319    0.8503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5550   -2.6270    1.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -2.1261   -0.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8210   -2.6087   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -1.2794   -1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480   -0.4330   -1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -0.1394   -3.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    0.2696   -1.0158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3409    0.3180   -1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    0.0809   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    0.1193   -0.6787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539   -0.1918    0.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    3.0164   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    3.8385    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    4.2724   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    2.2382   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    2.0655   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    0.7076   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    1.3547    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    3.1377    3.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757    4.2903    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    4.6910    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    4.4490    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    3.2311   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    2.2443   -3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   -1.8961   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    1.2855    2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -1.6839    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -1.6525    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -2.5833   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -4.3991    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -4.4543    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -3.7843    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -1.4007   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -3.2090   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -1.3755    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -2.6048    3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -4.0779    3.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -2.4267    3.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.8206    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -3.5714    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -3.1019   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -2.2404   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -3.7146   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -2.2898    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -1.2995   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -1.0378   -3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.1103   -3.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    0.7125   -3.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856    0.0167    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1821    1.0134   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3063   -0.7362   -0.6301 H   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36  3  1  0  0  0  0
 20 12  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 44  1  6  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 11 51  1  0  0  0  0
 13 52  1  0  0  0  0
 15 53  1  0  0  0  0
 17 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  6  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  1  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  1  0  0  0
 30 69  1  0  0  0  0
 31 70  1  6  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  1  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005497

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=O)C2=C(O[H])C(N([H])C(=O)\C(=C(\[H])/C(/[H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N2O9/c1-15-10-19-20(14-32)22(33)13-21(26(19)35)31-28(36)16(2)8-7-9-23(38-5)27(40-29(30)37)18(4)12-17(3)25(34)24(11-15)39-6/h7-9,12-15,17,23-25,27,33-35H,10-11H2,1-6H3,(H2,30,37)(H,31,36)/b9-7-,16-8-,18-12-/t15-,17+,23+,24+,25-,27+/m1/s1

> <INCHI_KEY>
OFASSFOXVUYUFT-GCJLKVIVSA-N

> <FORMULA>
C29H40N2O9

> <MOLECULAR_WEIGHT>
560.644

> <EXACT_MASS>
560.273380876

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.141799619795314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-19-formyl-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl carbamate

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.954101929333334

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.455768263323

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.556489874910557

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0869779307117304

> <JCHEM_POLAR_SURFACE_AREA>
177.64000000000001

> <JCHEM_REFRACTIVITY>
154.01409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-19-formyl-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 81  0  0  0  0  0  0  0  0999 V2000
   -3.8381    3.4815   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    2.4442    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    1.7603   -1.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0880    1.7809   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295    1.4581   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    2.0183    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    3.2719    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    3.8634    2.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    4.0483    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    5.3098    0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    3.5698    0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    2.2637    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    2.2958   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    1.2754   -1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    1.3701   -2.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444    0.1185   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -0.9654   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987   -0.7530   -2.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779   -0.0052    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    1.1014    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    0.9177    2.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120   -1.3976    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -2.4393    0.2389 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2065   -3.8269    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -2.2351    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -2.1448    1.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6959   -3.3464    1.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -3.1009    3.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -1.8319    0.8503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5550   -2.6270    1.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -2.1261   -0.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8210   -2.6087   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -1.2794   -1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480   -0.4330   -1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -0.1394   -3.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    0.2696   -1.0158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3409    0.3180   -1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    0.0809   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    0.1193   -0.6787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539   -0.1918    0.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    3.0164   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    3.8385    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    4.2724   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    2.2382   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    2.0655   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    0.7076   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    1.3547    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    3.1377    3.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757    4.2903    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    4.6910    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    4.4490    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    3.2311   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    2.2443   -3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   -1.8961   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    1.2855    2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -1.6839    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -1.6525    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -2.5833   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -4.3991    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -4.4543    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -3.7843    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -1.4007   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -3.2090   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -1.3755    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -2.6048    3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -4.0779    3.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -2.4267    3.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.8206    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -3.5714    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -3.1019   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -2.2404   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -3.7146   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -2.2898    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -1.2995   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -1.0378   -3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.1103   -3.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    0.7125   -3.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856    0.0167    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1821    1.0134   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3063   -0.7362   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36  3  1  0
 20 12  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  6
  4 45  1  0
  5 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
 11 51  1  0
 13 52  1  0
 15 53  1  0
 17 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  6
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  1
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  1
 30 69  1  0
 31 70  1  6
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  1
 39 79  1  0
 39 80  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.838   3.482  -0.284  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.966   2.444   0.018  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.528   1.760  -1.100  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.088   1.781  -1.315  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.230   1.458  -0.373  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.291   2.018   0.943  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.067   3.272   1.282  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.003   3.863   2.272  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.040   4.048   0.742  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.762   5.310   0.622  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.322   3.570   0.360  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.920   2.264   0.186  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.627   2.296  -1.052  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.333   1.275  -1.581  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.003   1.370  -2.796  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.344   0.119  -0.824  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.193  -0.965  -1.399  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.799  -0.753  -2.506  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.678  -0.005   0.396  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.950   1.101   0.914  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.299   0.918   2.181  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.812  -1.398   0.892  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.977  -2.439   0.239  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.207  -3.827   0.835  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.534  -2.235   0.036  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.620  -2.145   1.172  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.696  -3.346   1.918  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.087  -3.101   3.229  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.807  -1.832   0.850  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.555  -2.627   1.776  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.372  -2.126  -0.462  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.821  -2.609  -0.250  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.228  -1.279  -1.615  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.148  -0.433  -1.990  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.421  -0.139  -3.453  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.951   0.270  -1.016  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.341   0.318  -1.324  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.333   0.081  -0.408  0.00  0.00           C+0
HETATM   39  N   UNK     0      -6.723   0.119  -0.679  0.00  0.00           N+0
HETATM   40  O   UNK     0      -4.954  -0.192   0.764  0.00  0.00           O+0
HETATM   41  H   UNK     0      -4.718   3.016  -0.802  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.260   3.838   0.699  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.358   4.272  -0.863  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.015   2.238  -1.973  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.662   2.066  -2.289  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.579   0.708  -0.624  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.500   1.355   1.809  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.377   3.138   3.004  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.876   4.290   1.725  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.540   4.691   2.845  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.971   4.449   0.146  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.637   3.231  -1.675  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.953   2.244  -3.301  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.324  -1.896  -0.943  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.797   1.286   2.817  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.908  -1.684   0.656  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.846  -1.653   1.962  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.379  -2.583  -0.824  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.994  -4.399   0.249  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.303  -4.454   0.690  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.574  -3.784   1.872  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.433  -1.401  -0.707  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.222  -3.209  -0.501  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.965  -1.375   1.895  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.072  -2.605   3.247  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.115  -4.078   3.757  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.364  -2.427   3.758  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.057  -0.821   1.259  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.278  -3.571   1.557  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.852  -3.102  -0.776  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.382  -2.240  -1.108  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.902  -3.715  -0.264  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.192  -2.290   0.742  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.323  -1.300  -2.267  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.792  -1.038  -3.965  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.434   0.110  -3.881  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.079   0.713  -3.587  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.886   0.017   0.023  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.182   1.013  -0.932  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.306  -0.736  -0.630  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   36   44                                             
CONECT    4    3    5   45                                                  
CONECT    5    4    6   46                                                  
CONECT    6    5    7   47                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   48   49   50                                             
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   51                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   53                                                       
CONECT   16   14   17   19                                                  
CONECT   17   16   18   54                                                  
CONECT   18   17                                                            
CONECT   19   16   20   22                                                  
CONECT   20   19   21   12                                                  
CONECT   21   20   55                                                       
CONECT   22   19   23   56   57                                             
CONECT   23   22   24   25   58                                             
CONECT   24   23   59   60   61                                             
CONECT   25   23   26   62   63                                             
CONECT   26   25   27   29   64                                             
CONECT   27   26   28                                                       
CONECT   28   27   65   66   67                                             
CONECT   29   26   30   31   68                                             
CONECT   30   29   69                                                       
CONECT   31   29   32   33   70                                             
CONECT   32   31   71   72   73                                             
CONECT   33   31   34   74                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   75   76   77                                             
CONECT   36   34   37    3   78                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   79   80                                                  
CONECT   40   38                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  162    0
END

RDKit          3D

80 81  0  0  0  0  0  0  0  0999 V2000
   -3.8381    3.4815   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    2.4442    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    1.7603   -1.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0880    1.7809   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295    1.4581   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    2.0183    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    3.2719    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    3.8634    2.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    4.0483    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    5.3098    0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    3.5698    0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    2.2637    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    2.2958   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    1.2754   -1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    1.3701   -2.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444    0.1185   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -0.9654   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987   -0.7530   -2.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779   -0.0052    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    1.1014    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    0.9177    2.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120   -1.3976    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -2.4393    0.2389 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2065   -3.8269    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -2.2351    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -2.1448    1.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6959   -3.3464    1.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -3.1009    3.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -1.8319    0.8503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5550   -2.6270    1.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -2.1261   -0.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8210   -2.6087   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -1.2794   -1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480   -0.4330   -1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -0.1394   -3.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    0.2696   -1.0158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3409    0.3180   -1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    0.0809   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    0.1193   -0.6787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539   -0.1918    0.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    3.0164   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    3.8385    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    4.2724   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    2.2382   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    2.0655   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    0.7076   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    1.3547    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    3.1377    3.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757    4.2903    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    4.6910    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    4.4490    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    3.2311   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    2.2443   -3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   -1.8961   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    1.2855    2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -1.6839    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -1.6525    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -2.5833   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -4.3991    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -4.4543    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -3.7843    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -1.4007   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -3.2090   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -1.3755    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -2.6048    3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -4.0779    3.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -2.4267    3.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.8206    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -3.5714    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -3.1019   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -2.2404   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -3.7146   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -2.2898    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -1.2995   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -1.0378   -3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.1103   -3.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    0.7125   -3.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856    0.0167    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1821    1.0134   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3063   -0.7362   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
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  1 42  1  0
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  3 44  1  6
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 39 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
{[(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-19-formyl-3,13,20,22-tetrahydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidate	Generator

Chemical Formula

C₂₉H₄₀N₂O₉

Average Mass

560.6440 Da

Monoisotopic Mass

560.27338 Da

IUPAC Name

(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-19-formyl-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl carbamate

Traditional Name

(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-19-formyl-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl carbamate

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](C)CC2=C(O)C(NC(=O)\C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)\C(C)=C/[C@H](C)[C@H]1O)=CC(O)=C2C=O

InChI Identifier

InChI=1S/C29H40N2O9/c1-15-10-19-20(14-32)22(33)13-21(26(19)35)31-28(36)16(2)8-7-9-23(38-5)27(40-29(30)37)18(4)12-17(3)25(34)24(11-15)39-6/h7-9,12-15,17,23-25,27,33-35H,10-11H2,1-6H3,(H2,30,37)(H,31,36)/b9-7-,16-8-,18-12-/t15-,17+,23+,24+,25-,27+/m1/s1

InChI Key

OFASSFOXVUYUFT-GCJLKVIVSA-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 hygroscopicus	NPAtlas	15376554

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Aryl-aldehyde
Vinylogous acid
Cyclic carboximidic acid
Secondary alcohol
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Dialkyl ether
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Aldehyde
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	2.71	ALOGPS
logP	3.95	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	177.64 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	154.01 m³·mol⁻¹	ChemAxon
Polarizability	58.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003142

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442504

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583969

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 17-Formyl-17-demethoxy18-O,21-O-dihydrogeldanamycin (NP0005497)

MOL for NP0005497 (17-Formyl-17-demethoxy18-O,21-O-dihydrogeldanamycin)

3D MOL for NP0005497 (17-Formyl-17-demethoxy18-O,21-O-dihydrogeldanamycin)

3D SDF for NP0005497 (17-Formyl-17-demethoxy18-O,21-O-dihydrogeldanamycin)

3D-SDF for NP0005497 (17-Formyl-17-demethoxy18-O,21-O-dihydrogeldanamycin)

PDB for NP0005497 (17-Formyl-17-demethoxy18-O,21-O-dihydrogeldanamycin)

3D PDB for NP0005497 (17-Formyl-17-demethoxy18-O,21-O-dihydrogeldanamycin)

SMILES for NP0005497 (17-Formyl-17-demethoxy18-O,21-O-dihydrogeldanamycin)

INCHI for NP0005497 (17-Formyl-17-demethoxy18-O,21-O-dihydrogeldanamycin)

Structure for NP0005497 (17-Formyl-17-demethoxy18-O,21-O-dihydrogeldanamycin)

3D Structure for NP0005497 (17-Formyl-17-demethoxy18-O,21-O-dihydrogeldanamycin)