NP-MRD: Showing NP-Card for BE-52440A (NP0003430)

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Record Information

Version

2.0

Created at

2020-12-09 00:41:16 UTC

Updated at

2021-07-15 16:46:25 UTC

NP-MRD ID

NP0003430

Secondary Accession Numbers

None

Natural Product Identification

Common Name

BE-52440A

Provided By

NPAtlas

Description

BE-52440A is found in Streptomyces and Streptomyces sp. A52440. BE-52440A was first documented in 2000 (PMID: 10994810). Based on a literature review very few articles have been published on methyl 2-[(1S,3S,10aR)-4a-{[(1S,3S,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

 83 88  0  0  0  0            999 V2000
    4.6754    2.7647   -3.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    2.2753   -2.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    2.9567   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    4.1155   -1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    2.2707   -0.8278 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    1.5582    0.3531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4971    0.7861    1.2093 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1762   -0.6023    0.6498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1166   -0.5750   -0.7222 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -0.2675   -0.6736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2729   -1.4291   -1.4522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7519   -1.3095   -1.4785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3843   -1.6648   -2.8128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0877   -3.0437   -3.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -3.2660   -4.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874   -4.1098   -2.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -5.4085   -2.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -0.0284   -1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    0.9214   -1.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1851    2.2634   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    0.9955   -1.4227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2709    1.1080   -2.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    2.2211   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    3.3545   -1.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074    2.1663    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240    3.3078    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    4.5661    1.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    3.1932    2.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    1.9698    3.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.8254    2.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    0.9202    1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -0.2810    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -1.2437    1.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -1.5203    1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -2.1905    1.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -1.5942    2.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -1.8297    4.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -1.8907    5.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.7235    5.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -1.4844    3.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175   -1.3065    3.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -1.4214    2.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084   -1.1748    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7448   -0.9565    1.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -1.1774    0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3213   -2.4607   -0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   -0.2695   -0.8360 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4286   -0.9486   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433    0.8723   -0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844    1.8936   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    3.5606   -3.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260    3.1165   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    1.6020   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    3.0240   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    2.3955    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    1.3965    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    0.6503    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -2.4067   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -1.2708   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -2.0430   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -0.9719   -3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -1.6352   -2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -5.4018   -3.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -6.1229   -2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -5.5933   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    0.7817   -2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    3.0505   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342    2.2228   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    2.4561   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    1.6951   -3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    5.3909    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    4.1017    3.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    1.8813    4.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813   -0.1493    3.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -1.9641    4.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   -2.0755    6.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -1.7788    5.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497   -1.3258    4.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -3.1375    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   -0.0778   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -1.9955   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   -0.4265   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -1.0770   -2.4248 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49  6  1  0  0  0  0
 45  8  1  0  0  0  0
 21 10  1  0  0  0  0
 31 25  1  0  0  0  0
 42 36  1  0  0  0  0
 32 10  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6 55  1  1  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  1  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 19 66  1  6  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 22 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 39 77  1  0  0  0  0
 41 78  1  0  0  0  0
 46 79  1  0  0  0  0
 47 80  1  6  0  0  0
 48 81  1  0  0  0  0
 48 82  1  0  0  0  0
 48 83  1  0  0  0  0
M  END

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
    4.6754    2.7647   -3.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    2.2753   -2.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    2.9567   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    4.1155   -1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    2.2707   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    1.5582    0.3531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4971    0.7861    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -0.6023    0.6498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1166   -0.5750   -0.7222 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -0.2675   -0.6736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2729   -1.4291   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -1.3095   -1.4785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3843   -1.6648   -2.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877   -3.0437   -3.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -3.2660   -4.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874   -4.1098   -2.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -5.4085   -2.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -0.0284   -1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    0.9214   -1.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1851    2.2634   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    0.9955   -1.4227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2709    1.1080   -2.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    2.2211   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    3.3545   -1.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074    2.1663    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240    3.3078    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    4.5661    1.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    3.1932    2.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    1.9698    3.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.8254    2.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    0.9202    1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -0.2810    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -1.2437    1.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -1.5203    1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -2.1905    1.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -1.5942    2.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -1.8297    4.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -1.8907    5.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.7235    5.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -1.4844    3.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175   -1.3065    3.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -1.4214    2.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084   -1.1748    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7448   -0.9565    1.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -1.1774    0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3213   -2.4607   -0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   -0.2695   -0.8360 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4286   -0.9486   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433    0.8723   -0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844    1.8936   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    3.5606   -3.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260    3.1165   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    1.6020   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    3.0240   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    2.3955    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    1.3965    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    0.6503    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -2.4067   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -1.2708   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -2.0430   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -0.9719   -3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -1.6352   -2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -5.4018   -3.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -6.1229   -2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -5.5933   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    0.7817   -2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    3.0505   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342    2.2228   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    2.4561   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    1.6951   -3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    5.3909    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    4.1017    3.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    1.8813    4.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813   -0.1493    3.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -1.9641    4.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   -2.0755    6.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -1.7788    5.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497   -1.3258    4.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -3.1375    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   -0.0778   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -1.9955   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   -0.4265   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -1.0770   -2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
  8 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49  6  1  0
 45  8  1  0
 21 10  1  0
 31 25  1  0
 42 36  1  0
 32 10  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  1
  7 56  1  0
  7 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  1
 13 61  1  0
 13 62  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 19 66  1  6
 20 67  1  0
 20 68  1  0
 20 69  1  0
 22 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 37 75  1  0
 38 76  1  0
 39 77  1  0
 41 78  1  0
 46 79  1  0
 47 80  1  6
 48 81  1  0
 48 82  1  0
 48 83  1  0
M  END


  Mrv1652307012117093D          

 83 88  0  0  0  0            999 V2000
    4.6754    2.7647   -3.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    2.2753   -2.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    2.9567   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    4.1155   -1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    2.2707   -0.8278 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    1.5582    0.3531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4971    0.7861    1.2093 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1762   -0.6023    0.6498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1166   -0.5750   -0.7222 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -0.2675   -0.6736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2729   -1.4291   -1.4522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7519   -1.3095   -1.4785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3843   -1.6648   -2.8128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0877   -3.0437   -3.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -3.2660   -4.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874   -4.1098   -2.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -5.4085   -2.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -0.0284   -1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    0.9214   -1.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1851    2.2634   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    0.9955   -1.4227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2709    1.1080   -2.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    2.2211   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    3.3545   -1.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074    2.1663    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240    3.3078    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    4.5661    1.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    3.1932    2.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    1.9698    3.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.8254    2.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    0.9202    1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -0.2810    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -1.2437    1.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -1.5203    1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -2.1905    1.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -1.5942    2.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -1.8297    4.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -1.8907    5.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.7235    5.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -1.4844    3.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175   -1.3065    3.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -1.4214    2.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084   -1.1748    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7448   -0.9565    1.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -1.1774    0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3213   -2.4607   -0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   -0.2695   -0.8360 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4286   -0.9486   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433    0.8723   -0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844    1.8936   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    3.5606   -3.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260    3.1165   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    1.6020   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    3.0240   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    2.3955    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    1.3965    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    0.6503    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -2.4067   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -1.2708   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -2.0430   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -0.9719   -3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -1.6352   -2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -5.4018   -3.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -6.1229   -2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -5.5933   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    0.7817   -2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    3.0505   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342    2.2228   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    2.4561   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    1.6951   -3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    5.3909    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    4.1017    3.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    1.8813    4.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813   -0.1493    3.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -1.9641    4.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   -2.0755    6.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -1.7788    5.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497   -1.3258    4.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -3.1375    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   -0.0778   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -1.9955   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   -0.4265   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -1.0770   -2.4248 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49  6  1  0  0  0  0
 45  8  1  0  0  0  0
 21 10  1  0  0  0  0
 31 25  1  0  0  0  0
 42 36  1  0  0  0  0
 32 10  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6 55  1  1  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  1  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 19 66  1  6  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 22 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 39 77  1  0  0  0  0
 41 78  1  0  0  0  0
 46 79  1  0  0  0  0
 47 80  1  6  0  0  0
 48 81  1  0  0  0  0
 48 82  1  0  0  0  0
 48 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003430

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)[C@]3(O[H])[C@@]([H])(O[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[C@]3(S[C@@]34C(=O)C5=C([H])C([H])=C([H])C(O[H])=C5C(=O)[C@]3(O[H])[C@@]([H])(O[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C4([H])[H])C([H])([H])[H])C(=O)C2=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H34O14S/c1-15-33(43)29(41)25-19(7-5-9-21(25)35)27(39)31(33,13-17(47-15)11-23(37)45-3)49-32-14-18(12-24(38)46-4)48-16(2)34(32,44)30(42)26-20(28(32)40)8-6-10-22(26)36/h5-10,15-18,35-36,43-44H,11-14H2,1-4H3/t15-,16-,17-,18-,31-,32-,33+,34+/m0/s1

> <INCHI_KEY>
ZNGDPFXOZZOOAY-GWGLQLDVSA-N

> <FORMULA>
C34H34O14S

> <MOLECULAR_WEIGHT>
698.69

> <EXACT_MASS>
698.166926949

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
67.51049416486981

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,3S,4aR,10aR)-4a-{[(1S,3S,4aR,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.4050146870000004

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.37007542364557

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.768548007751335

> <JCHEM_PKA_STRONGEST_BASIC>
-3.890877563303888

> <JCHEM_POLAR_SURFACE_AREA>
220.26

> <JCHEM_REFRACTIVITY>
169.22809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1S,3S,4aR,10aR)-4a-{[(1S,3S,4aR,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
    4.6754    2.7647   -3.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    2.2753   -2.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    2.9567   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    4.1155   -1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    2.2707   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    1.5582    0.3531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4971    0.7861    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -0.6023    0.6498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1166   -0.5750   -0.7222 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -0.2675   -0.6736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2729   -1.4291   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -1.3095   -1.4785 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6592    3.3545   -1.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9240    3.3078    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    4.5661    1.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    3.1932    2.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    1.9698    3.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.8254    2.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    0.9202    1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -0.2810    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -1.2437    1.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -1.5203    1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -2.1905    1.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -1.5942    2.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -1.8297    4.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -1.8907    5.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.7235    5.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -1.4844    3.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175   -1.3065    3.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -1.4214    2.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084   -1.1748    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7448   -0.9565    1.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -1.1774    0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3213   -2.4607   -0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   -0.2695   -0.8360 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4286   -0.9486   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433    0.8723   -0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844    1.8936   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    3.5606   -3.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260    3.1165   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    1.6020   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    3.0240   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    2.3955    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    1.3965    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    0.6503    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -2.4067   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -1.2708   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -2.0430   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -0.9719   -3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -1.6352   -2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -5.4018   -3.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -6.1229   -2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -5.5933   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    0.7817   -2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    3.0505   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342    2.2228   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    2.4561   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    1.6951   -3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    5.3909    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    4.1017    3.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    1.8813    4.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813   -0.1493    3.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -1.9641    4.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   -2.0755    6.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -1.7788    5.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497   -1.3258    4.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -3.1375    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   -0.0778   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -1.9955   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   -0.4265   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -1.0770   -2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
  8 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49  6  1  0
 45  8  1  0
 21 10  1  0
 31 25  1  0
 42 36  1  0
 32 10  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  1
  7 56  1  0
  7 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  1
 13 61  1  0
 13 62  1  0
 17 63  1  0
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 17 65  1  0
 19 66  1  6
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 20 69  1  0
 22 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 37 75  1  0
 38 76  1  0
 39 77  1  0
 41 78  1  0
 46 79  1  0
 47 80  1  6
 48 81  1  0
 48 82  1  0
 48 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       4.675   2.765  -3.249  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.589   2.275  -2.514  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.934   2.957  -1.528  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.298   4.115  -1.229  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.780   2.271  -0.828  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.428   1.558   0.353  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.497   0.786   1.209  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.176  -0.602   0.650  0.00  0.00           C+0
HETATM    9  S   UNK     0       0.117  -0.575  -0.722  0.00  0.00           S+0
HETATM   10  C   UNK     0      -1.588  -0.268  -0.674  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.273  -1.429  -1.452  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.752  -1.310  -1.478  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.384  -1.665  -2.813  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.088  -3.044  -3.207  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.814  -3.266  -4.439  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.087  -4.110  -2.327  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.783  -5.409  -2.826  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.208  -0.028  -1.172  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.480   0.921  -1.833  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.185   2.263  -1.559  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.022   0.996  -1.423  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.271   1.108  -2.582  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.884   2.221  -0.611  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.659   3.354  -1.113  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.007   2.166   0.836  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.924   3.308   1.597  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.724   4.566   1.022  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.043   3.193   2.978  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.240   1.970   3.589  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.324   0.825   2.826  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.208   0.920   1.457  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.290  -0.281   0.643  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.940  -1.244   1.088  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.820  -1.520   1.780  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.202  -2.191   1.748  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.722  -1.594   2.916  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.211  -1.830   4.165  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.089  -1.891   5.227  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.447  -1.724   5.063  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.969  -1.484   3.794  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.317  -1.307   3.554  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.109  -1.421   2.734  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.508  -1.175   1.355  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.745  -0.957   1.179  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.544  -1.177   0.230  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.321  -2.461  -0.270  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.162  -0.270  -0.836  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.429  -0.949  -1.303  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.543   0.872  -0.116  0.00  0.00           O+0
HETATM   50  H   UNK     0       5.184   1.894  -3.755  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.436   3.561  -3.971  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.426   3.116  -2.487  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.329   1.602  -1.558  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.069   3.024  -0.497  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.843   2.396   0.991  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.629   1.397   1.420  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.008   0.650   2.198  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.882  -2.407  -1.130  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.919  -1.271  -2.518  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.191  -2.043  -0.741  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.170  -0.972  -3.622  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.503  -1.635  -2.636  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.903  -5.402  -3.931  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.433  -6.123  -2.328  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.713  -5.593  -2.599  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.586   0.782  -2.927  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.710   3.050  -2.182  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.234   2.223  -1.842  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.097   2.456  -0.477  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.802   1.695  -3.191  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.663   5.391   1.586  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.975   4.102   3.552  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.333   1.881   4.651  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.481  -0.149   3.292  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.125  -1.964   4.294  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.680  -2.075   6.210  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.109  -1.779   5.916  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.050  -1.326   4.235  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.916  -3.138   0.184  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.467  -0.078  -1.651  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.506  -1.996  -0.917  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.346  -0.427  -1.040  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.426  -1.077  -2.425  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   53   54                                             
CONECT    6    5    7   49   55                                             
CONECT    7    6    8   56   57                                             
CONECT    8    7    9   34   45                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   21   32                                             
CONECT   11   10   12   58   59                                             
CONECT   12   11   13   18   60                                             
CONECT   13   12   14   61   62                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   63   64   65                                             
CONECT   18   12   19                                                       
CONECT   19   18   20   21   66                                             
CONECT   20   19   67   68   69                                             
CONECT   21   19   22   23   10                                             
CONECT   22   21   70                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   71                                                       
CONECT   28   26   29   72                                                  
CONECT   29   28   30   73                                                  
CONECT   30   29   31   74                                                  
CONECT   31   30   32   25                                                  
CONECT   32   31   33   10                                                  
CONECT   33   32                                                            
CONECT   34    8   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38   75                                                  
CONECT   38   37   39   76                                                  
CONECT   39   38   40   77                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   78                                                       
CONECT   42   40   43   36                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47    8                                             
CONECT   46   45   79                                                       
CONECT   47   45   48   49   80                                             
CONECT   48   47   81   82   83                                             
CONECT   49   47    6                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   22                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   41                                                            
CONECT   79   46                                                            
CONECT   80   47                                                            
CONECT   81   48                                                            
CONECT   82   48                                                            
CONECT   83   48                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  176    0
END

RDKit          3D

83 88  0  0  0  0  0  0  0  0999 V2000
    4.6754    2.7647   -3.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    2.2753   -2.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2978    4.1155   -1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    2.2707   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    1.5582    0.3531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4971    0.7861    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -0.6023    0.6498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1166   -0.5750   -0.7222 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -0.2675   -0.6736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2729   -1.4291   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -1.3095   -1.4785 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2-[(1S,3S,10ar)-4a-{[(1S,3S,10ar)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]acetic acid	Generator
Methyl 2-[(1S,3S,10ar)-4a-{[(1S,3S,10ar)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]acetate	Generator
Methyl 2-[(1S,3S,10ar)-4a-{[(1S,3S,10ar)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]acetic acid	Generator

Chemical Formula

C₃₄H₃₄O₁₄S

Average Mass

698.6900 Da

Monoisotopic Mass

698.16693 Da

IUPAC Name

methyl 2-[(1S,3S,4aR,10aR)-4a-{[(1S,3S,4aR,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetate

Traditional Name

methyl [(1S,3S,4aR,10aR)-4a-{[(1S,3S,4aR,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1CC2(SC34C[C@H](CC(=O)OC)O[C@@H](C)[C@@]3(O)C(=O)C3=C(C=CC=C3O)C4=O)C(=O)C3=C(C(O)=CC=C3)C(=O)[C@]2(O)[C@H](C)O1

InChI Identifier

InChI=1S/C34H34O14S/c1-15-33(43)29(41)25-19(7-5-9-21(25)35)27(39)31(33,13-17(47-15)11-23(37)45-3)49-32-14-18(12-24(38)46-4)48-16(2)34(32,44)30(42)26-20(28(32)40)8-6-10-22(26)36/h5-10,15-18,35-36,43-44H,11-14H2,1-4H3/t15-,16-,17-,18-,31?,32?,33+,34+/m0/s1

InChI Key

ZNGDPFXOZZOOAY-GWGLQLDVSA-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	NPAtlas	10994810
Streptomyces sp. A52440	Bacteria	KNApSAcK

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	2.31	ALOGPS
logP	2.41	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	220.26 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.23 m³·mol⁻¹	ChemAxon
Polarizability	67.51 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017424

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28284611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587935

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tsukamoto M, Nakajima S, Murooka K, Naito M, Suzuki H, Hirayama M, Hirano K, Kojiri K, Suda H: New cytotoxic agents, BE-52440A and B, produced by a streptomycete. J Antibiot (Tokyo). 2000 Jul;53(7):687-93. doi: 10.7164/antibiotics.53.687. [PubMed:10994810 ]

Showing NP-Card for BE-52440A (NP0003430)

MOL for NP0003430 (BE-52440A)

3D MOL for NP0003430 (BE-52440A)

3D SDF for NP0003430 (BE-52440A)

3D-SDF for NP0003430 (BE-52440A)

PDB for NP0003430 (BE-52440A)

3D PDB for NP0003430 (BE-52440A)

SMILES for NP0003430 (BE-52440A)

INCHI for NP0003430 (BE-52440A)

Structure for NP0003430 (BE-52440A)

3D Structure for NP0003430 (BE-52440A)