NP-MRD: Showing NP-Card for (4R)-4,5-dihydro-4-hydroxygeldanamycin (NP0010999)

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Record Information

Version

2.0

Created at

2021-01-05 20:46:35 UTC

Updated at

2021-07-15 17:07:41 UTC

NP-MRD ID

NP0010999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4R)-4,5-dihydro-4-hydroxygeldanamycin

Provided By

NPAtlas

Description

(4R)-4,5-dihydro-4-hydroxygeldanamycin is found in Streptomyces hygroscopicus. (4R)-4,5-dihydro-4-hydroxygeldanamycin was first documented in 2012 (PMID: 22849774). Based on a literature review very few articles have been published on {[(4Z,6R,8S,9S,10Z,12S,13R,14S,16R)-3,6,13-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20,22-dioxo-2-azabicyclo[16.3.1]Docosa-1(21),2,4,10,18-pentaen-9-yl]oxy}methanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121353D          

 83 84  0  0  0  0            999 V2000
    5.5415    0.7612   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    0.9681   -2.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    1.4438   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.6108   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -0.7670   -1.0420 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4204   -1.8145   -0.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8467   -1.2810    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -3.1410   -0.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3356   -3.1734    0.3044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1839   -4.0454    1.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -3.4719    2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765   -3.5557   -0.7089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9055   -3.9617   -1.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062   -2.4593   -1.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6701   -2.2629   -2.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -2.7807   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989   -1.8477   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136   -2.0830   -0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -0.5582    0.0839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5998   -0.2173    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    0.0441    2.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    0.3788    3.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -0.0247    2.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.6128   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8702    0.4432   -1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212    0.3367   -2.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849    1.9436   -0.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2394    2.4027    0.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5113    2.3521   -1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    3.8200    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    4.1668    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    5.1025    2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    3.6525    2.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    3.3461    3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    3.4153    2.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    2.5679    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    3.3488    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    2.8561   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    3.6060   -1.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    1.1335    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    0.3346    1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    0.0122   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.3895   -2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    1.6942   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -0.7531   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.0992   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   -2.0507   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -0.1804    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   -1.6355    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -1.5598    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -3.8997    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -3.5231   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -2.1767    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -2.6781    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -3.2006    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -4.2859    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -4.4215   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -4.9259   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4791   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -1.2070   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191   -2.5272   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -2.8843   -2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -3.8516   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -3.0482   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -1.2798   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -2.2951   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -0.5207    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    0.7605    3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363    0.2304    4.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    0.6175   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -0.5001   -3.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    1.3088   -3.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560    0.1367   -3.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    2.7457   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    1.8773    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    1.7244    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    3.2412   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    4.5883   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    4.5188    3.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    5.7082    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    5.7869    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918    4.0070    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    4.4328    0.3688 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  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
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 38  3  1  0  0  0  0
 40  4  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  6  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  1  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  1  0  0  0
 13 58  1  0  0  0  0
 14 59  1  1  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 67  1  1  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 24 70  1  6  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  1  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 35 82  1  0  0  0  0
 37 83  1  0  0  0  0
M  END

     RDKit          3D

 83 84  0  0  0  0  0  0  0  0999 V2000
    5.5415    0.7612   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    0.9681   -2.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    1.4438   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.6108   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -0.7670   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204   -1.8145   -0.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8467   -1.2810    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -3.1410   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -3.1734    0.3044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1839   -4.0454    1.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -3.4719    2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765   -3.5557   -0.7089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9055   -3.9617   -1.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062   -2.4593   -1.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6701   -2.2629   -2.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -2.7807   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989   -1.8477   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136   -2.0830   -0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -0.5582    0.0839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5998   -0.2173    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    0.0441    2.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    0.3788    3.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -0.0247    2.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.6128   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8702    0.4432   -1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212    0.3367   -2.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849    1.9436   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394    2.4027    0.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5113    2.3521   -1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    3.8200    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    4.1668    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    5.1025    2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    3.6525    2.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    3.3461    3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    3.4153    2.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    2.5679    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    3.3488    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    2.8561   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    3.6060   -1.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    1.1335    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    0.3346    1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    0.0122   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.3895   -2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    1.6942   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -0.7531   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.0992   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   -2.0507   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -0.1804    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   -1.6355    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -1.5598    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -3.8997    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -3.5231   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -2.1767    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -2.6781    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -3.2006    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -4.2859    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -4.4215   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -4.9259   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4791   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -1.2070   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191   -2.5272   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -2.8843   -2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -3.8516   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -3.0482   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -1.2798   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -2.2951   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -0.5207    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    0.7605    3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363    0.2304    4.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    0.6175   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -0.5001   -3.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    1.3088   -3.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560    0.1367   -3.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    2.7457   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    1.8773    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    1.7244    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    3.2412   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    4.5883   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    4.5188    3.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    5.7082    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    5.7869    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918    4.0070    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    4.4328    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 36 40  1  0
 40 41  2  0
 38  3  1  0
 40  4  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  6
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  1
 11 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  1
 13 58  1  0
 14 59  1  1
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  1
 22 68  1  0
 22 69  1  0
 24 70  1  6
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  1
 29 77  1  0
 30 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 35 82  1  0
 37 83  1  0
M  END


  Mrv1652307012121353D          

 83 84  0  0  0  0            999 V2000
    5.5415    0.7612   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    0.9681   -2.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    1.4438   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.6108   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -0.7670   -1.0420 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4204   -1.8145   -0.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8467   -1.2810    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -3.1410   -0.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3356   -3.1734    0.3044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1839   -4.0454    1.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -3.4719    2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765   -3.5557   -0.7089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9055   -3.9617   -1.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062   -2.4593   -1.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6701   -2.2629   -2.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -2.7807   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989   -1.8477   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136   -2.0830   -0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -0.5582    0.0839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5998   -0.2173    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    0.0441    2.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    0.3788    3.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -0.0247    2.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.6128   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8702    0.4432   -1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212    0.3367   -2.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849    1.9436   -0.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2394    2.4027    0.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5113    2.3521   -1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    3.8200    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    4.1668    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    5.1025    2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    3.6525    2.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    3.3461    3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    3.4153    2.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    2.5679    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    3.3488    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    2.8561   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    3.6060   -1.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    1.1335    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    0.3346    1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    0.0122   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.3895   -2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    1.6942   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -0.7531   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.0992   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   -2.0507   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -0.1804    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   -1.6355    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -1.5598    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -3.8997    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -3.5231   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -2.1767    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -2.6781    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -3.2006    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -4.2859    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -4.4215   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -4.9259   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4791   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -1.2070   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191   -2.5272   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -2.8843   -2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -3.8516   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -3.0482   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -1.2798   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -2.2951   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -0.5207    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    0.7605    3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363    0.2304    4.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    0.6175   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -0.5001   -3.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    1.3088   -3.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560    0.1367   -3.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    2.7457   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    1.8773    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    1.7244    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    3.2412   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    4.5883   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    4.5188    3.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    5.7082    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    5.7869    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918    4.0070    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    4.4328    0.3688 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  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
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 38  3  1  0  0  0  0
 40  4  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  6  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  1  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  1  0  0  0
 13 58  1  0  0  0  0
 14 59  1  1  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 67  1  1  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 24 70  1  6  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  1  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 35 82  1  0  0  0  0
 37 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])\C([H])=C(/C(=O)N([H])C2=C([H])C(=O)C(OC([H])([H])[H])=C(C2=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(C([H])([H])[H])/[C@]([H])(OC(=O)N([H])[H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N2O10/c1-14-8-19-25(35)20(13-21(33)27(19)40-7)31-28(36)17(4)11-18(32)12-23(39-6)26(41-29(30)37)16(3)10-15(2)24(34)22(9-14)38-5/h10-11,13-15,18,22-24,26,32,34H,8-9,12H2,1-7H3,(H2,30,37)(H,31,36)/b16-10-,17-11-/t14-,15+,18+,22+,23+,24-,26+/m1/s1

> <INCHI_KEY>
HNYXYDNFRIJYMY-IKGCBMDFSA-N

> <FORMULA>
C29H42N2O10

> <MOLECULAR_WEIGHT>
578.659

> <EXACT_MASS>
578.28394556

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.63384247823371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,6R,8S,9S,10Z,12S,13R,14S,16R)-6,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl carbamate

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.0536037983333322

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.874820549751735

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.765118235397093

> <JCHEM_PKA_STRONGEST_BASIC>
-2.91113395425464

> <JCHEM_POLAR_SURFACE_AREA>
183.70999999999998

> <JCHEM_REFRACTIVITY>
153.1886

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,6R,8S,9S,10Z,12S,13R,14S,16R)-6,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 84  0  0  0  0  0  0  0  0999 V2000
    5.5415    0.7612   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    0.9681   -2.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    1.4438   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.6108   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -0.7670   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204   -1.8145   -0.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8467   -1.2810    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -3.1410   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -3.1734    0.3044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1839   -4.0454    1.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -3.4719    2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765   -3.5557   -0.7089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9055   -3.9617   -1.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1048   -2.7807   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989   -1.8477   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136   -2.0830   -0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1851    0.3788    3.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7212    0.6128   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8702    0.4432   -1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212    0.3367   -2.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849    1.9436   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394    2.4027    0.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5113    2.3521   -1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    3.8200    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    4.1668    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    5.1025    2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    3.6525    2.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    3.3461    3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    3.4153    2.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    2.5679    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    3.3488    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    2.8561   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    3.6060   -1.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    1.1335    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    0.3346    1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    0.0122   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.3895   -2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    1.6942   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -0.7531   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.0992   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   -2.0507   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -0.1804    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   -1.6355    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -1.5598    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -3.8997    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -3.5231   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -2.1767    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -2.6781    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -3.2006    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -4.2859    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -4.4215   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -4.9259   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4791   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -1.2070   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191   -2.5272   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -2.8843   -2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -3.8516   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -3.0482   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -1.2798   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -2.2951   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -0.5207    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    0.7605    3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363    0.2304    4.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    0.6175   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -0.5001   -3.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    1.3088   -3.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560    0.1367   -3.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    2.7457   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    1.8773    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    1.7244    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    3.2412   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    4.5883   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    4.5188    3.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    5.7082    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    5.7869    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918    4.0070    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    4.4328    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 36 40  1  0
 40 41  2  0
 38  3  1  0
 40  4  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  6
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  1
 11 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  1
 13 58  1  0
 14 59  1  1
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  1
 22 68  1  0
 22 69  1  0
 24 70  1  6
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  1
 29 77  1  0
 30 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 35 82  1  0
 37 83  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       5.542   0.761  -2.097  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.149   0.968  -2.329  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.430   1.444  -1.210  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.611  -0.442  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.711  -0.767  -1.042  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.420  -1.815  -0.255  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.847  -1.281   1.071  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.717  -3.141  -0.228  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.336  -3.173   0.304  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.184  -4.045   1.385  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.717  -3.472   2.533  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.277  -3.556  -0.709  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.906  -3.962  -1.862  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.706  -2.459  -1.020  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.670  -2.263  -2.532  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.105  -2.781  -0.681  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.999  -1.848  -0.525  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.414  -2.083  -0.961  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.654  -0.558   0.084  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.600  -0.217   1.121  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.232   0.044   2.412  0.00  0.00           C+0
HETATM   22  N   UNK     0      -4.185   0.379   3.402  0.00  0.00           N+0
HETATM   23  O   UNK     0      -2.004  -0.025   2.688  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.721   0.613  -0.879  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.870   0.443  -1.628  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.721   0.337  -2.975  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.685   1.944  -0.173  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.239   2.403   0.119  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.511   2.352  -1.058  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.270   3.820   0.569  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.017   4.167   1.826  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.019   5.103   2.517  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.161   3.652   2.466  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.013   3.346   3.716  0.00  0.00           O+0
HETATM   35  N   UNK     0       1.481   3.415   2.004  0.00  0.00           N+0
HETATM   36  C   UNK     0       2.060   2.568   0.990  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.838   3.349   0.186  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.567   2.856  -0.954  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.274   3.606  -1.673  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.941   1.133   0.706  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.199   0.335   1.476  0.00  0.00           O+0
HETATM   42  H   UNK     0       5.672   0.012  -1.287  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.062   0.390  -2.982  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.043   1.694  -1.788  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.319  -0.753  -2.032  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.745  -1.099  -1.513  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.403  -2.051  -0.802  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.952  -0.180   0.992  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.864  -1.636   1.372  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.101  -1.560   1.833  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.311  -3.900   0.343  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.737  -3.523  -1.282  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.049  -2.177   0.674  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.340  -2.678   2.938  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.357  -3.201   2.447  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.731  -4.286   3.317  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.294  -4.422  -0.323  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.891  -4.926  -1.972  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.383  -1.479  -0.603  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.908  -1.207  -2.772  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.319  -2.527  -2.965  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.480  -2.884  -2.961  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.361  -3.852  -0.568  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.722  -3.048  -0.460  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.090  -1.280  -0.616  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.491  -2.295  -2.046  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.688  -0.521   0.572  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.101   0.761   3.122  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.936   0.230   4.398  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.860   0.618  -1.575  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.108  -0.500  -3.344  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.438   1.309  -3.471  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.756   0.137  -3.387  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.164   2.746  -0.771  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.269   1.877   0.767  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.909   1.724   0.905  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.122   3.241  -1.300  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.518   4.588  -0.151  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.772   4.519   3.048  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.481   5.708   3.276  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.386   5.787   1.754  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.292   4.007   2.504  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.976   4.433   0.369  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6   45   46                                             
CONECT    6    5    7    8   47                                             
CONECT    7    6   48   49   50                                             
CONECT    8    6    9   51   52                                             
CONECT    9    8   10   12   53                                             
CONECT   10    9   11                                                       
CONECT   11   10   54   55   56                                             
CONECT   12    9   13   14   57                                             
CONECT   13   12   58                                                       
CONECT   14   12   15   16   59                                             
CONECT   15   14   60   61   62                                             
CONECT   16   14   17   63                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   64   65   66                                             
CONECT   19   17   20   24   67                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   68   69                                                  
CONECT   23   21                                                            
CONECT   24   19   25   27   70                                             
CONECT   25   24   26                                                       
CONECT   26   25   71   72   73                                             
CONECT   27   24   28   74   75                                             
CONECT   28   27   29   30   76                                             
CONECT   29   28   77                                                       
CONECT   30   28   31   78                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   79   80   81                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   82                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   83                                                  
CONECT   38   37   39    3                                                  
CONECT   39   38                                                            
CONECT   40   36   41    4                                                  
CONECT   41   40                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   24                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   35                                                            
CONECT   83   37                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  168    0
END

RDKit          3D

83 84  0  0  0  0  0  0  0  0999 V2000
    5.5415    0.7612   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    0.9681   -2.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    1.4438   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.6108   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -0.7670   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204   -1.8145   -0.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8467   -1.2810    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -3.1410   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -3.1734    0.3044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1839   -4.0454    1.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -3.4719    2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765   -3.5557   -0.7089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9055   -3.9617   -1.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062   -2.4593   -1.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6701   -2.2629   -2.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -2.7807   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989   -1.8477   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136   -2.0830   -0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -0.5582    0.0839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5998   -0.2173    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    0.0441    2.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    0.3788    3.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -0.0247    2.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.6128   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8702    0.4432   -1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6849    1.9436   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394    2.4027    0.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5113    2.3521   -1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    3.8200    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    4.1668    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    5.1025    2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    3.6525    2.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    3.3461    3.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    3.4153    2.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    2.5679    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    3.3488    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    2.8561   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    3.6060   -1.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    1.1335    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    0.3346    1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9521   -0.1804    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   -1.6355    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -1.5598    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -3.8997    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -3.5231   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -2.1767    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -2.6781    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -3.2006    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -4.2859    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -4.4215   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -4.9259   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4791   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -1.2070   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191   -2.5272   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -2.8843   -2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -3.8516   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -3.0482   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -1.2798   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -2.2951   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -0.5207    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    0.7605    3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363    0.2304    4.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    0.6175   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -0.5001   -3.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    1.3088   -3.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560    0.1367   -3.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    2.7457   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    1.8773    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    1.7244    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    3.2412   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    4.5883   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    4.5188    3.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    5.7082    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    5.7869    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918    4.0070    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    4.4328    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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  9 12  1  0
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  1 42  1  0
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  5 46  1  0
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 32 80  1  0
 32 81  1  0
 35 82  1  0
 37 83  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
{[(4Z,6R,8S,9S,10Z,12S,13R,14S,16R)-3,6,13-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18-pentaen-9-yl]oxy}methanimidate	Generator
(4S)-4,5-Dihydro-4-hydroxygeldanamycin	MeSH

Chemical Formula

C₂₉H₄₂N₂O₁₀

Average Mass

578.6590 Da

Monoisotopic Mass

578.28395 Da

IUPAC Name

(4Z,6R,8S,9S,10Z,12S,13R,14S,16R)-6,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl carbamate

Traditional Name

(4Z,6R,8S,9S,10Z,12S,13R,14S,16R)-6,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl carbamate

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C/[C@H](O)C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C/[C@H](C)[C@H]1O)C2=O

InChI Identifier

InChI=1S/C29H42N2O10/c1-14-8-19-25(35)20(13-21(33)27(19)40-7)31-28(36)17(4)11-18(32)12-23(39-6)26(41-29(30)37)16(3)10-15(2)24(34)22(9-14)38-5/h10-11,13-15,18,22-24,26,32,34H,8-9,12H2,1-7H3,(H2,30,37)(H,31,36)/b16-10-,17-11-/t14-,15+,18+,22+,23+,24-,26+/m1/s1

InChI Key

HNYXYDNFRIJYMY-IKGCBMDFSA-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	22849774

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.18	ALOGPS
logP	1.05	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.77	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	183.71 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	153.19 m³·mol⁻¹	ChemAxon
Polarizability	59.63 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

NPA009448

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437373

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585716

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li T, Ni S, Jia C, Wang H, Sun G, Wu L, Gan M, Shan G, He W, Lin L, Zhou H, Wang Y: Identification of 4,5-dihydro-4-hydroxygeldanamycins as shunt products of geldanamycin biosynthesis. J Nat Prod. 2012 Aug 24;75(8):1480-4. doi: 10.1021/np3001738. Epub 2012 Jul 31. [PubMed:22849774 ]

Showing NP-Card for (4R)-4,5-dihydro-4-hydroxygeldanamycin (NP0010999)

MOL for NP0010999 ((4R)-4,5-dihydro-4-hydroxygeldanamycin)

3D MOL for NP0010999 ((4R)-4,5-dihydro-4-hydroxygeldanamycin)

3D SDF for NP0010999 ((4R)-4,5-dihydro-4-hydroxygeldanamycin)

3D-SDF for NP0010999 ((4R)-4,5-dihydro-4-hydroxygeldanamycin)

PDB for NP0010999 ((4R)-4,5-dihydro-4-hydroxygeldanamycin)

3D PDB for NP0010999 ((4R)-4,5-dihydro-4-hydroxygeldanamycin)

SMILES for NP0010999 ((4R)-4,5-dihydro-4-hydroxygeldanamycin)

INCHI for NP0010999 ((4R)-4,5-dihydro-4-hydroxygeldanamycin)

Structure for NP0010999 ((4R)-4,5-dihydro-4-hydroxygeldanamycin)

3D Structure for NP0010999 ((4R)-4,5-dihydro-4-hydroxygeldanamycin)