NP-MRD: Showing NP-Card for (7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate (NP0314995)

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Record Information

Version

2.0

Created at

2022-09-11 13:24:22 UTC

Updated at

2024-09-12 20:33:34 UTC

NP-MRD ID

NP0314995

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate

Description

Based on a literature review very few articles have been published on (7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]Triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate.

Structure

MOL SDF PDB SMILES InChI

NP0314995
  Mrv2104 05272323053D          

 94 97  0  0  0  0            999 V2000
   -1.3995   -6.4579   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -5.7337    0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -4.3052    0.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4581   -3.9316    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -4.7315    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -4.3997    1.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412   -3.0319    1.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4956   -2.3939    2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706   -2.8742    1.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -1.6168    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -0.7936    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686   -1.2929    2.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613    0.5519    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887    1.4767    1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    1.0057    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    2.3657    0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    2.8169   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    2.0339   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    0.5963   -1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850   -0.1113   -2.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443    0.1049   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822   -1.1772    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -2.2085    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -2.3697   -0.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    4.1320   -0.4357 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    5.0244    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234    4.9432    1.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    6.2320    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    7.5335    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    6.1805    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384    5.0102    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    4.3413   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    3.1211   -0.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0445    3.6772    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    2.0371    1.0731 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0028    2.0418    1.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2521    0.9899   -1.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -1.3060   -0.3002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8169   -1.3353   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9126   -1.0655    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5224    1.0459    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    2.3798   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    4.4119   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    8.3928    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    7.6502    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    7.5905   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    7.1180    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    4.7301    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    4.7192   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    2.6388   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    4.3463    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4522    0.8855   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -1.8414    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452   -2.3383   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4826   -0.7304   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801   -0.9386   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -1.7172   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -1.6551   -5.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -0.7735   -5.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    0.1113   -5.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -3.9171   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END

NP0314995
  Mrv2104 05272323053D          

 94 97  0  0  0  0            999 V2000
   -1.3995   -6.4579   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -5.7337    0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -4.3052    0.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5694   -4.7315    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -4.3997    1.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412   -3.0319    1.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4956   -2.3939    2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706   -2.8742    1.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -1.6168    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -0.7936    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686   -1.2929    2.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613    0.5519    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887    1.4767    1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    1.0057    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    2.3657    0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    2.8169   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    2.0339   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    0.5963   -1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850   -0.1113   -2.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3366   -3.6245   -1.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6719   -4.2319   -1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -7.2635   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -5.8476   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3145   -2.8633    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -5.8132    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -3.1141    3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -2.0825    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -1.5089    3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061   -0.8267    3.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126   -1.0655    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -2.3830    3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224    1.0459    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    2.3798   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    4.4119   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    8.3928    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    7.6502    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    7.5905   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    7.1180    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    4.7301    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    4.7192   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    2.6388   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    4.3463    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665    4.2457   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061    2.9029    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    2.3075    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    2.3335    2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    0.2141    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -0.0149    2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -1.3554    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033   -0.0880    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313    0.5378    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    0.8855   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -1.8414    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452   -2.3383   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4826   -0.7304   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801   -0.9386   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -1.7172   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -1.6551   -5.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -0.7735   -5.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    0.1113   -5.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -3.9171   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3885   -4.3020   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346   -5.2421   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229   -3.6565   -2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
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 23 24  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 43 48  1  0  0  0  0
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 48  3  1  0  0  0  0
 23  7  1  0  0  0  0
 22 10  1  0  0  0  0
 21 15  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
  3 53  1  1  0  0  0
  4 54  1  0  0  0  0
  5 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
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 18 63  1  0  0  0  0
 25 64  1  0  0  0  0
 29 65  1  0  0  0  0
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 35 75  1  1  0  0  0
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 37 77  1  6  0  0  0
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 39 81  1  1  0  0  0
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 41 83  1  1  0  0  0
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 43 87  1  1  0  0  0
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 48 91  1  6  0  0  0
 49 92  1  0  0  0  0
 49 93  1  0  0  0  0
 49 94  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314995

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2OC3=C([H])C(=O)C2=C2C(O[C@](O\C([H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[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])=C(/[H])\C(\[H])=C(/C(=O)N3[H])C([H])([H])[H])C([H])([H])[H])(C2=O)C([H])([H])[H])=C1C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1/C36H45NO12/c1-16-11-10-12-17(2)35(44)37-25-15-23(39)26-27-32(21(6)30(42)33(26)48-25)49-36(8,34(27)43)46-14-13-24(45-9)18(3)31(47-22(7)38)20(5)29(41)19(4)28(16)40/h10-16,18-20,24,28-29,31,40-42H,1-9H3,(H,37,44)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,28-,29+,31+,36-/s2

> <INCHI_KEY>
FONPPYGJUVVMEY-BOIMGKHXNA-N

> <FORMULA>
C36H45NO12

> <MOLECULAR_WEIGHT>
683.751

> <EXACT_MASS>
683.294175893

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.95990480799202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate

> <JCHEM_LOGP>
3.5681692836666636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.462522473798474

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.742177751647606

> <JCHEM_PKA_STRONGEST_BASIC>
-2.985571574193158

> <JCHEM_POLAR_SURFACE_AREA>
187.14999999999995

> <JCHEM_REFRACTIVITY>
190.1331

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0314995                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.399  -6.458  -0.898  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.038  -5.734   0.148  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.860  -4.305   0.134  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.458  -3.932   0.568  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.569  -4.731   0.924  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.862  -4.400   1.283  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.241  -3.032   1.401  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.496  -2.394   2.594  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.671  -2.874   1.745  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.002  -1.617   1.266  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.969  -0.794   1.825  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.869  -1.293   2.914  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.961   0.552   1.403  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.789   1.477   1.979  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.067   1.006   0.404  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.965   2.366   0.179  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.888   2.817  -0.567  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.155   2.034  -1.367  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.426   0.596  -1.369  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.985  -0.111  -2.264  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.244   0.105  -0.263  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.182  -1.177   0.239  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.194  -2.208   0.103  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.498  -2.370  -0.885  0.00  0.00           O+0
HETATM   25  N   UNK     0       2.512   4.132  -0.436  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.930   5.024   0.516  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.923   4.943   1.225  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.040   6.232   0.605  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.784   7.534   0.534  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.704   6.181   0.818  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.138   5.010   0.978  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.690   4.341  -0.051  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.612   3.121  -0.026  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.045   3.677   0.020  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.392   2.037   1.073  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.003   2.042   1.462  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.697   0.533   0.711  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.562  -0.278   2.015  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.058   0.207   0.044  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.252   0.990  -1.126  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.375  -1.306  -0.300  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.817  -1.335  -0.849  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.341  -2.044  -1.233  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.556  -1.740  -2.644  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.875  -0.716  -3.213  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.990  -0.773  -4.707  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.299   0.169  -2.600  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.337  -3.624  -1.197  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.672  -4.232  -1.665  0.00  0.00           C+0
HETATM   50  H   UNK     0      -0.822  -7.263  -0.435  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.723  -5.848  -1.513  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.159  -6.926  -1.533  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.514  -3.944   0.939  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.315  -2.863   0.558  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.483  -5.813   0.954  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.411  -3.114   3.418  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.485  -2.083   2.336  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.002  -1.509   3.005  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.606  -0.827   3.871  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.913  -1.065   2.672  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.801  -2.383   3.041  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.522   1.046   2.441  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.332   2.380  -1.978  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.693   4.412  -0.952  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.104   8.393   0.534  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.458   7.650   1.389  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.376   7.590  -0.388  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.162   7.118   0.951  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.355   4.730   2.007  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.516   4.719  -1.060  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.435   2.639  -0.994  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.187   4.346   0.875  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.267   4.246  -0.893  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.806   2.903   0.118  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.981   2.308   1.958  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.036   2.333   2.390  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.890   0.214   0.043  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.362  -0.015   2.726  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.623  -1.355   1.834  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.603  -0.088   2.507  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.831   0.538   0.752  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.452   0.886  -1.683  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.385  -1.841   0.655  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.245  -2.338  -0.849  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.483  -0.730  -0.218  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.880  -0.939  -1.867  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.329  -1.717  -0.975  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.470  -1.655  -5.078  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.042  -0.774  -5.003  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.514   0.111  -5.132  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.615  -3.917  -1.974  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.388  -4.302  -0.842  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.535  -5.242  -2.062  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.123  -3.656  -2.480  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   48   53                                             
CONECT    4    3    5   54                                                  
CONECT    5    4    6   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   23                                             
CONECT    8    7   56   57   58                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   59   60   61                                             
CONECT   13   11   14   15                                                  
CONECT   14   13   62                                                       
CONECT   15   13   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   63                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   15                                                  
CONECT   22   21   23   10                                                  
CONECT   23   22   24    7                                                  
CONECT   24   23                                                            
CONECT   25   17   26   64                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28   65   66   67                                             
CONECT   30   28   31   68                                                  
CONECT   31   30   32   69                                                  
CONECT   32   31   33   70                                                  
CONECT   33   32   34   35   71                                             
CONECT   34   33   72   73   74                                             
CONECT   35   33   36   37   75                                             
CONECT   36   35   76                                                       
CONECT   37   35   38   39   77                                             
CONECT   38   37   78   79   80                                             
CONECT   39   37   40   41   81                                             
CONECT   40   39   82                                                       
CONECT   41   39   42   43   83                                             
CONECT   42   41   84   85   86                                             
CONECT   43   41   44   48   87                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   88   89   90                                             
CONECT   47   45                                                            
CONECT   48   43   49    3   91                                             
CONECT   49   48   92   93   94                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   14                                                            
CONECT   63   18                                                            
CONECT   64   25                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   42                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   46                                                            
CONECT   89   46                                                            
CONECT   90   46                                                            
CONECT   91   48                                                            
CONECT   92   49                                                            
CONECT   93   49                                                            
CONECT   94   49                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  194    0
END

View in JSmol

Synonyms

Value	Source
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-Trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetic acid	Generator

Chemical Formula

C₃₆H₄₅NO₁₂

Average Mass

683.7510 Da

Monoisotopic Mass

683.29418 Da

IUPAC Name

(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C2OC3=C([H])C(=O)C2=C2C(O[C@](O\C([H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[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])=C(/[H])\C(\[H])=C(/C(=O)N3[H])C([H])([H])[H])C([H])([H])[H])(C2=O)C([H])([H])[H])=C1C([H])([H])[H]

InChI Identifier

InChI=1/C36H45NO12/c1-16-11-10-12-17(2)35(44)37-25-15-23(39)26-27-32(21(6)30(42)33(26)48-25)49-36(8,34(27)43)46-14-13-24(45-9)18(3)31(47-22(7)38)20(5)29(41)19(4)28(16)40/h10-16,18-20,24,28-29,31,40-42H,1-9H3,(H,37,44)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,28-,29+,31+,36-/s2

InChI Key

FONPPYGJUVVMEY-BOIMGKHXNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	3.57	ChemAxon
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	187.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	190.13 m³·mol⁻¹	ChemAxon
Polarizability	70.96 Å³	ChemAxon
Number of Rings	4	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 (7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate (NP0314995)

MOL for NP0314995 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate)

3D MOL for NP0314995 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate)

3D SDF for NP0314995 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate)

3D-SDF for NP0314995 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate)

PDB for NP0314995 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate)

3D PDB for NP0314995 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate)

SMILES for NP0314995 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate)

INCHI for NP0314995 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate)

Structure for NP0314995 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate)

3D Structure for NP0314995 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate)