NP-MRD: Showing NP-Card for (7z,9r,10r,11r,12s,13s,14s,15r,16s,17s,18e,20z)-2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-9-carbaldehyde (NP0262812)

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Record Information

Version

2.0

Created at

2022-09-08 05:48:05 UTC

Updated at

2024-09-12 21:04:23 UTC

NP-MRD ID

NP0262812

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7z,9r,10r,11r,12s,13s,14s,15r,16s,17s,18e,20z)-2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-9-carbaldehyde

Description

Rifamycin W-lactone belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Based on a literature review very few articles have been published on Rifamycin W-lactone.

Structure

MOL SDF PDB SMILES InChI

NP0022138
  Mrv2104 05272322583D          

 91 93  0  0  0  0            999 V2000
    2.8849   -2.2750   -2.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.8658   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -3.3296   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -4.0532   -0.0554 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1315   -3.5901    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -3.8795    2.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -4.2669   -0.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3867   -5.1738   -1.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -3.0712   -0.8753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0167   -2.3778   -2.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -2.0508    0.2755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3083   -1.2790    0.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255   -1.0618    0.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0016   -1.8331   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122   -0.2778    1.5350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6296   -0.0358    2.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994    1.0749    1.5627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1008    1.0395    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172    2.3720    1.1871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8931    2.5523    2.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    2.4949   -0.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2642    2.4713   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653    3.7936   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693    3.8051   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    4.9895   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924    5.0067   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132    6.2548   -1.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6287    6.2980   -2.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    3.7130   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    2.9715   -2.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    3.3892   -0.3890 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    2.0954   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    1.1206   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4845   -0.8575    1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -0.6065    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132    0.3916    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    0.0263    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278    0.9639    1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212   -1.3298    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8505   -1.7102    1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -2.3143    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153   -3.6300    0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960   -1.9617    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -3.0365    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -4.0963    0.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077    1.8147    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858    2.7190    0.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8508   -1.7367   -2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3853   -0.7362    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -0.3359   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420   -2.6937    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566   -2.2013   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058   -1.2323   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325   -0.9666    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    0.0565    3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8859    1.2153    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6941    0.2413    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6281    1.9805    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985    0.8883   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    3.2221    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    1.8234    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    1.6602   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    2.7804   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499    1.4641   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105    3.1423   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    4.7161   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    2.8461   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    5.9317   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    7.1551   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    6.2997   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388    6.2346   -2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    4.1205   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    1.2594   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318    1.8638    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5462   -1.0307    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   -2.7148    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0351   -1.6752    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142   -4.1940    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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M  END

NP0022138
  Mrv2104 05272322583D          

 91 93  0  0  0  0            999 V2000
    2.8849   -2.2750   -2.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.8658   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -3.3296   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -4.0532   -0.0554 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1315   -3.5901    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -3.8795    2.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -4.2669   -0.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3867   -5.1738   -1.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -3.0712   -0.8753 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8931    2.5523    2.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    2.4949   -0.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0358   -3.0764    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -4.8236    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -6.0065   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -3.5686   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634   -3.1026   -3.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -1.7367   -2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323   -1.7385   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078   -2.6067    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -0.7362    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -0.3359   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420   -2.6937    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566   -2.2013   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058   -1.2323   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325   -0.9666    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    0.0565    3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8859    1.2153    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6941    0.2413    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6281    1.9805    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985    0.8883   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    3.2221    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    1.8234    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    1.6602   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    2.7804   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499    1.4641   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105    3.1423   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    4.7161   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    2.8461   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    5.9317   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    7.1551   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    6.2997   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388    6.2346   -2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    4.1205   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    1.2594   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318    1.8638    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5462   -1.0307    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   -2.7148    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0351   -1.6752    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142   -4.1940    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 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  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 37 47  1  0  0  0  0
 47 48  2  0  0  0  0
 45  2  1  0  0  0  0
 47 32  1  0  0  0  0
 44 36  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  3 52  1  0  0  0  0
  4 53  1  1  0  0  0
  5 54  1  0  0  0  0
  7 55  1  1  0  0  0
  8 56  1  0  0  0  0
  9 57  1  6  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 61  1  1  0  0  0
 12 62  1  0  0  0  0
 13 63  1  6  0  0  0
 14 64  1  0  0  0  0
 14 65  1  0  0  0  0
 14 66  1  0  0  0  0
 15 67  1  1  0  0  0
 16 68  1  0  0  0  0
 17 69  1  1  0  0  0
 18 70  1  0  0  0  0
 18 71  1  0  0  0  0
 18 72  1  0  0  0  0
 19 73  1  1  0  0  0
 20 74  1  0  0  0  0
 21 75  1  6  0  0  0
 22 76  1  0  0  0  0
 22 77  1  0  0  0  0
 22 78  1  0  0  0  0
 23 79  1  0  0  0  0
 24 80  1  0  0  0  0
 25 81  1  0  0  0  0
 27 82  1  0  0  0  0
 27 83  1  0  0  0  0
 28 84  1  0  0  0  0
 31 85  1  0  0  0  0
 33 86  1  0  0  0  0
 39 87  1  0  0  0  0
 41 88  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 43 91  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0262812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C2C3=C1C(=O)C(N([H])C(=O)\C(=C(\[H])/C(/[H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])=O)\C([H])=C(/C2=O)C([H])([H])[H])C([H])([H])O[H])=C([H])C3=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1/C35H43NO12/c1-14-8-7-9-20(12-37)35(48)36-22-11-23(39)24-25(32(45)19(6)33(46)26(24)34(22)47)28(41)15(2)10-21(13-38)31(44)18(5)30(43)17(4)29(42)16(3)27(14)40/h7-11,13-14,16-18,21,27,29-31,37,40,42-46H,12H2,1-6H3,(H,36,48)/b8-7+,15-10-,20-9-/t14-,16+,17-,18+,21-,27-,29-,30-,31+/s2

> <INCHI_KEY>
ZGGFVIUKVFGHDO-SCPKBQKENA-N

> <FORMULA>
C35H43NO12

> <MOLECULAR_WEIGHT>
669.724

> <EXACT_MASS>
669.278525829

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
69.36476221983311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z,9R,10R,11R,12S,13S,14S,15R,16S,17S,18E,20Z)-2,4,10,12,14,16-hexahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-9-carbaldehyde

> <JCHEM_LOGP>
1.1506435763333351

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.774051111849427

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.637323069059226

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8315587145137613

> <JCHEM_POLAR_SURFACE_AREA>
238.98999999999998

> <JCHEM_REFRACTIVITY>
179.94090000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7Z,9R,10R,11R,12S,13S,14S,15R,16S,17S,18E,20Z)-2,4,10,12,14,16-hexahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-9-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0022138                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       2.885  -2.275  -2.242  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.239  -2.866  -1.015  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.972  -3.330  -1.067  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.101  -4.053  -0.055  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.132  -3.590   1.401  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.737  -3.880   2.227  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.379  -4.267  -0.519  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.387  -5.174  -1.647  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.331  -3.071  -0.875  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.017  -2.378  -2.209  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.508  -2.051   0.276  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.308  -1.279   0.334  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.725  -1.062   0.187  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.002  -1.833  -0.181  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.912  -0.278   1.535  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.630  -0.036   2.144  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.699   1.075   1.563  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.101   1.040   0.961  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.917   2.372   1.187  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.893   2.552   2.186  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.265   2.495  -0.215  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.264   2.471  -1.371  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.465   3.794  -0.315  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.169   3.805  -0.664  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.333   4.989  -0.741  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.992   5.007  -1.010  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.813   6.255  -1.034  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.629   6.298  -2.195  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.673   3.713  -1.278  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.296   2.971  -2.182  0.00  0.00           O+0
HETATM   31  N   UNK     0       2.672   3.389  -0.389  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.956   2.095  -0.002  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.040   1.121  -0.024  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.348  -0.183   0.557  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.484  -0.858   1.090  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.747  -0.607   0.551  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.713   0.392   0.691  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.046   0.026   0.909  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.028   0.964   1.095  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.421  -1.330   0.955  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.851  -1.710   1.241  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.431  -2.314   0.777  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.815  -3.630   0.853  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.096  -1.962   0.527  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.122  -3.037   0.185  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.166  -4.096   0.806  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.308   1.815   0.571  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.086   2.719   0.861  0.00  0.00           O+0
HETATM   49  H   UNK     0       2.938  -1.186  -2.173  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.899  -2.667  -2.375  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.330  -2.519  -3.155  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.488  -3.243  -2.039  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.549  -5.058  -0.010  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.036  -3.076   1.745  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.894  -4.824   0.276  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.979  -6.006  -1.353  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.295  -3.569  -1.039  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.863  -3.103  -3.014  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.851  -1.737  -2.514  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.132  -1.738  -2.151  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.608  -2.607   1.214  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.385  -0.736   1.147  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.510  -0.336  -0.601  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.142  -2.694   0.482  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.957  -2.201  -1.210  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.906  -1.232  -0.124  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.433  -0.967   2.216  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.796   0.057   3.105  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.886   1.215   2.641  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.694   0.241   1.420  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.628   1.980   1.156  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.098   0.888  -0.117  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.598   3.222   1.325  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.255   1.823   2.043  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.565   1.660  -0.340  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.793   2.780  -2.311  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.650   1.464  -1.541  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.111   3.142  -1.185  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.982   4.716  -0.061  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.718   2.846  -0.905  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.839   5.932  -0.534  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.190   7.155  -1.027  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.468   6.300  -0.157  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.039   6.235  -2.969  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.282   4.120  -0.035  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.012   1.259  -0.337  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.632   1.864   1.089  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.546  -1.031   0.737  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.089  -2.715   0.878  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.035  -1.675   2.320  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.014  -4.194   0.941  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   45                                                  
CONECT    3    2    4   52                                                  
CONECT    4    3    5    7   53                                             
CONECT    5    4    6   54                                                  
CONECT    6    5                                                            
CONECT    7    4    8    9   55                                             
CONECT    8    7   56                                                       
CONECT    9    7   10   11   57                                             
CONECT   10    9   58   59   60                                             
CONECT   11    9   12   13   61                                             
CONECT   12   11   62                                                       
CONECT   13   11   14   15   63                                             
CONECT   14   13   64   65   66                                             
CONECT   15   13   16   17   67                                             
CONECT   16   15   68                                                       
CONECT   17   15   18   19   69                                             
CONECT   18   17   70   71   72                                             
CONECT   19   17   20   21   73                                             
CONECT   20   19   74                                                       
CONECT   21   19   22   23   75                                             
CONECT   22   21   76   77   78                                             
CONECT   23   21   24   79                                                  
CONECT   24   23   25   80                                                  
CONECT   25   24   26   81                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28   82   83                                             
CONECT   28   27   84                                                       
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   85                                                  
CONECT   32   31   33   47                                                  
CONECT   33   32   34   86                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38   47                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   87                                                       
CONECT   40   38   41   42                                                  
CONECT   41   40   88   89   90                                             
CONECT   42   40   43   44                                                  
CONECT   43   42   91                                                       
CONECT   44   42   45   36                                                  
CONECT   45   44   46    2                                                  
CONECT   46   45                                                            
CONECT   47   37   48   32                                                  
CONECT   48   47                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   31                                                            
CONECT   86   33                                                            
CONECT   87   39                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   43                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  186    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₃NO₁₂

Average Mass

669.7240 Da

Monoisotopic Mass

669.27853 Da

IUPAC Name

(7Z,9R,10R,11R,12S,13S,14S,15R,16S,17S,18E,20Z)-2,4,10,12,14,16-hexahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-9-carbaldehyde

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(O[H])=C2C3=C1C(=O)C(N([H])C(=O)\C(=C(\[H])/C(/[H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])=O)\C([H])=C(/C2=O)C([H])([H])[H])C([H])([H])O[H])=C([H])C3=O)C([H])([H])[H]

InChI Identifier

InChI=1/C35H43NO12/c1-14-8-7-9-20(12-37)35(48)36-22-11-23(39)24-25(32(45)19(6)33(46)26(24)34(22)47)28(41)15(2)10-21(13-38)31(44)18(5)30(43)17(4)29(42)16(3)27(14)40/h7-11,13-14,16-18,21,27,29-31,37,40,42-46H,12H2,1-6H3,(H,36,48)/b8-7+,15-10-,20-9-/t14-,16+,17-,18+,21-,27-,29-,30-,31+/s2

InChI Key

ZGGFVIUKVFGHDO-SCPKBQKENA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Aryl ketone
Quinone
Vinylogous acid
Cyclic carboximidic acid
Secondary alcohol
Ketone
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aldehyde
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.15	ChemAxon
pKa (Strongest Acidic)	5.64	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	238.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	179.94 m³·mol⁻¹	ChemAxon
Polarizability	69.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7z,9r,10r,11r,12s,13s,14s,15r,16s,17s,18e,20z)-2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-9-carbaldehyde (NP0262812)

MOL for NP0262812 ((7z,9r,10r,11r,12s,13s,14s,15r,16s,17s,18e,20z)-2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-9-carbaldehyde)

3D MOL for NP0262812 ((7z,9r,10r,11r,12s,13s,14s,15r,16s,17s,18e,20z)-2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-9-carbaldehyde)

3D SDF for NP0262812 ((7z,9r,10r,11r,12s,13s,14s,15r,16s,17s,18e,20z)-2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-9-carbaldehyde)

3D-SDF for NP0262812 ((7z,9r,10r,11r,12s,13s,14s,15r,16s,17s,18e,20z)-2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-9-carbaldehyde)

PDB for NP0262812 ((7z,9r,10r,11r,12s,13s,14s,15r,16s,17s,18e,20z)-2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-9-carbaldehyde)

3D PDB for NP0262812 ((7z,9r,10r,11r,12s,13s,14s,15r,16s,17s,18e,20z)-2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-9-carbaldehyde)

SMILES for NP0262812 ((7z,9r,10r,11r,12s,13s,14s,15r,16s,17s,18e,20z)-2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-9-carbaldehyde)

INCHI for NP0262812 ((7z,9r,10r,11r,12s,13s,14s,15r,16s,17s,18e,20z)-2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-9-carbaldehyde)

Structure for NP0262812 ((7z,9r,10r,11r,12s,13s,14s,15r,16s,17s,18e,20z)-2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-9-carbaldehyde)

3D Structure for NP0262812 ((7z,9r,10r,11r,12s,13s,14s,15r,16s,17s,18e,20z)-2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-9-carbaldehyde)