NP-MRD: Showing NP-Card for TAN-1496 E (NP0022601)

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Record Information

Version

2.0

Created at

2021-01-06 07:47:49 UTC

Updated at

2021-07-15 17:39:29 UTC

NP-MRD ID

NP0022601

Secondary Accession Numbers

None

Natural Product Identification

Common Name

TAN-1496 E

Provided By

NPAtlas

Description

TAN-1496 E is found in Microsphaeropsis. Based on a literature review very few articles have been published on (1'R,2R,3'S,4'S,5R,7'R,10'R)-3'-(acetyloxy)-10'-(hydroxymethyl)-4,4,5,16'-tetramethyl-3,9',15'-trioxo-11',12',13',14'-tetrathia-8',16'-diazaspiro[oxolane-2,5'-tetracyclo[8.4.2.0¹,⁸.0³,⁷]Hexadecane]-4'-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105363D          

 65 69  0  0  0  0            999 V2000
   -3.4933    2.6854   -2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    1.5830   -2.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    0.7105   -3.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    1.4726   -1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    0.4396   -0.8279 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1249    0.8983   -0.3585 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1893    2.2593   -0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    2.8380    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    4.2976    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    2.0967    0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    0.6054   -1.4275 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9697   -0.5675   -0.9379 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3438   -2.0518   -1.7154 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -3.7184   -1.5610 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -3.9255    0.3778 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -2.5452    0.7421 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754   -0.8894    0.9443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9613   -0.1089    2.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2979    0.0193    1.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -1.0212    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -1.6151    2.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -0.5321    0.5025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    0.0359    0.8176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5773   -0.9606    1.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7824   -0.4819    0.2342 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9774   -0.2461    0.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0757   -0.0354    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -1.7418    0.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8011   -2.2722   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -2.4987    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128   -1.7027   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -2.4918   -1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -0.2151   -0.3187 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    0.6242   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993   -0.3999   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658   -0.4315   -2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258    2.2679   -2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996    3.0214   -3.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    3.5478   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -0.1992   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4176    4.6496    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    4.4859    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    0.3747   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    1.4782   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    0.9205    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -0.5222    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689   -0.6920    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    0.7069    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311   -1.9567    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2803   -0.9344    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143    0.1540    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    0.8805    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784   -1.9493   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242   -3.3718   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7559   -1.7884   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -3.3068    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -1.7694    2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220   -2.8999    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0664   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111    1.4965    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    1.0511   -1.6170 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  1  0  0  0
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 17 34  1  0  0  0  0
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 25  5  1  0  0  0  0
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 22 12  1  0  0  0  0
 36 12  1  0  0  0  0
  1 38  1  0  0  0  0
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  5 41  1  6  0  0  0
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  9 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 23 50  1  1  0  0  0
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 27 53  1  6  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
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 30 57  1  0  0  0  0
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 31 60  1  0  0  0  0
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 31 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
   -3.4933    2.6854   -2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242105363D          

 65 69  0  0  0  0            999 V2000
   -3.4933    2.6854   -2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    1.5830   -2.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1881    0.6054   -1.4275 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9697   -0.5675   -0.9379 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3438   -2.0518   -1.7154 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -3.7184   -1.5610 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -3.9255    0.3778 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -2.5452    0.7421 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754   -0.8894    0.9443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9613   -0.1089    2.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2979    0.0193    1.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -1.0212    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -1.6151    2.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -0.5321    0.5025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    0.0359    0.8176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5773   -0.9606    1.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7824   -0.4819    0.2342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7282    0.0979    1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -0.2461    0.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0757   -0.0354    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -1.7418    0.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8011   -2.2722   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -2.4987    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128   -1.7027   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -2.4918   -1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -0.2151   -0.3187 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    0.6242   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993   -0.3999   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658   -0.4315   -2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258    2.2679   -2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996    3.0214   -3.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    3.5478   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -0.1992   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    4.8605    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    4.6496    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    4.4859    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    0.3747   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    1.4782   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    0.9205    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -0.5222    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689   -0.6920    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    0.7069    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311   -1.9567    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -1.0541    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382    0.2716   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2803   -0.9344    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143    0.1540    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    0.8805    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784   -1.9493   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242   -3.3718   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7559   -1.7884   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -3.3068    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -1.7694    2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220   -2.8999    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0664   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111    1.4965    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    1.0511   -1.6170 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 25  5  1  0  0  0  0
 23  6  1  0  0  0  0
 32 25  1  0  0  0  0
 22 12  1  0  0  0  0
 36 12  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  5 41  1  6  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 23 50  1  1  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 27 53  1  6  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022601

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]12SSSS[C@@]3(N(C1=O)[C@]1([H])C([H])([H])[C@@]4(O[C@]([H])(C([H])([H])[H])C(C4=O)(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(OC(=O)C([H])([H])[H])C3([H])[H])C(=O)N2C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O9S4/c1-10-18(4,5)14(28)19(32-10)7-13-20(33-12(3)27,15(19)31-11(2)26)8-21-16(29)23(6)22(9-25,17(30)24(13)21)35-37-36-34-21/h10,13,15,25H,7-9H2,1-6H3/t10-,13-,15-,19+,20+,21-,22-/m1/s1

> <INCHI_KEY>
FPOCEOORHZHPFG-FWVPEBJBSA-N

> <FORMULA>
C22H28N2O9S4

> <MOLECULAR_WEIGHT>
592.71

> <EXACT_MASS>
592.067765186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
56.1094373645168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,3'S,4'S,5R,7'R,10'R)-4'-(acetyloxy)-10'-(hydroxymethyl)-4,4,5,16'-tetramethyl-3,9',15'-trioxo-11',12',13',14'-tetrathia-8',16'-diazaspiro[oxolane-2,5'-tetracyclo[8.4.2.0^{1,8}.0^{3,7}]hexadecane]-3'-yl acetate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.4116626506666656

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.069297510208262

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2058892690349055

> <JCHEM_POLAR_SURFACE_AREA>
139.75

> <JCHEM_REFRACTIVITY>
133.4283

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,3'S,4'S,5R,7'R,10'R)-4'-(acetyloxy)-10'-(hydroxymethyl)-4,4,5,16'-tetramethyl-3,9',15'-trioxo-11',12',13',14'-tetrathia-8',16'-diazaspiro[oxolane-2,5'-tetracyclo[8.4.2.0^{1,8}.0^{3,7}]hexadecane]-3'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
   -3.4933    2.6854   -2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    1.5830   -2.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    0.7105   -3.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    1.4726   -1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    0.4396   -0.8279 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1249    0.8983   -0.3585 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1893    2.2593   -0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    2.8380    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    4.2976    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    2.0967    0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    0.6054   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.5675   -0.9379 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3438   -2.0518   -1.7154 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -3.7184   -1.5610 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -3.9255    0.3778 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -2.5452    0.7421 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754   -0.8894    0.9443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9613   -0.1089    2.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2979    0.0193    1.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -1.0212    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -1.6151    2.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -0.5321    0.5025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    0.0359    0.8176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5773   -0.9606    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -0.4819    0.2342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7282    0.0979    1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -0.2461    0.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0757   -0.0354    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -1.7418    0.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8011   -2.2722   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -2.4987    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128   -1.7027   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -2.4918   -1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -0.2151   -0.3187 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    0.6242   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993   -0.3999   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658   -0.4315   -2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258    2.2679   -2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996    3.0214   -3.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    3.5478   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -0.1992   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    4.8605    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    4.6496    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    4.4859    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    0.3747   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    1.4782   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    0.9205    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -0.5222    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689   -0.6920    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    0.7069    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311   -1.9567    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -1.0541    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382    0.2716   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2803   -0.9344    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143    0.1540    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    0.8805    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784   -1.9493   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242   -3.3718   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7559   -1.7884   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -3.3068    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -1.7694    2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220   -2.8999    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0664   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111    1.4965    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    1.0511   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 12 11  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  6
 29 31  1  0
 29 32  1  0
 32 33  2  0
 17 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 25  5  1  0
 23  6  1  0
 32 25  1  0
 22 12  1  0
 36 12  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  6
  9 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 11 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 23 50  1  1
 24 51  1  0
 24 52  1  0
 27 53  1  6
 28 54  1  0
 28 55  1  0
 28 56  1  0
 30 57  1  0
 30 58  1  0
 30 59  1  0
 31 60  1  0
 31 61  1  0
 31 62  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.493   2.685  -2.846  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.579   1.583  -2.465  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.218   0.711  -3.290  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.085   1.473  -1.178  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.231   0.440  -0.828  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.125   0.898  -0.359  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.189   2.259  -0.084  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.358   2.838   0.369  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.387   4.298   0.649  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.359   2.097   0.527  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.188   0.605  -1.428  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.970  -0.568  -0.938  0.00  0.00           C+0
HETATM   13  S   UNK     0       1.344  -2.052  -1.715  0.00  0.00           S+0
HETATM   14  S   UNK     0       2.615  -3.718  -1.561  0.00  0.00           S+0
HETATM   15  S   UNK     0       3.445  -3.926   0.378  0.00  0.00           S+0
HETATM   16  S   UNK     0       4.989  -2.545   0.742  0.00  0.00           S+0
HETATM   17  C   UNK     0       4.275  -0.889   0.944  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.961  -0.109   2.019  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.298   0.019   1.737  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.833  -1.021   1.310  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.604  -1.615   2.418  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.789  -0.532   0.502  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.507   0.036   0.818  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.577  -0.961   1.032  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.782  -0.482   0.234  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.728   0.098   1.050  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.977  -0.246   0.541  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.076  -0.035   1.543  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.771  -1.742   0.267  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.801  -2.272  -0.697  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.736  -2.499   1.561  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.413  -1.703  -0.339  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.942  -2.492  -1.119  0.00  0.00           O+0
HETATM   34  N   UNK     0       4.406  -0.215  -0.319  0.00  0.00           N+0
HETATM   35  C   UNK     0       5.537   0.624  -0.572  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.399  -0.400  -1.302  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.666  -0.432  -2.543  0.00  0.00           O+0
HETATM   38  H   UNK     0      -4.526   2.268  -2.829  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.200   3.021  -3.865  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.427   3.548  -2.181  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.062  -0.199  -1.721  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.668   4.861   0.050  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.418   4.650   0.409  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.159   4.486   1.726  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.682   0.375  -2.395  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.826   1.478  -1.639  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.517   0.921   2.004  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.789  -0.522   3.032  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.869  -0.692   2.083  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.524   0.707   1.715  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.231  -1.957   0.705  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.877  -1.054   2.097  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.138   0.272  -0.407  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.280  -0.934   2.140  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.014   0.154   0.944  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.941   0.881   2.153  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.478  -1.949  -1.718  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.824  -3.372  -0.592  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.756  -1.788  -0.484  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.985  -3.307   1.588  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.434  -1.769   2.366  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.722  -2.900   1.864  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.516   0.066  -0.573  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.611   1.496   0.083  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.484   1.051  -1.617  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   25   41                                             
CONECT    6    5    7   11   23                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   42   43   44                                             
CONECT   10    8                                                            
CONECT   11    6   12   45   46                                             
CONECT   12   11   13   22   36                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20   34                                             
CONECT   18   17   19   47   48                                             
CONECT   19   18   49                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   12                                                  
CONECT   23   22   24    6   50                                             
CONECT   24   23   25   51   52                                             
CONECT   25   24   26    5   32                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29   53                                             
CONECT   28   27   54   55   56                                             
CONECT   29   27   30   31   32                                             
CONECT   30   29   57   58   59                                             
CONECT   31   29   60   61   62                                             
CONECT   32   29   33   25                                                  
CONECT   33   32                                                            
CONECT   34   17   35   36                                                  
CONECT   35   34   63   64   65                                             
CONECT   36   34   37   12                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   28                                                            
CONECT   56   28                                                            
CONECT   57   30                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
CONECT   60   31                                                            
CONECT   61   31                                                            
CONECT   62   31                                                            
CONECT   63   35                                                            
CONECT   64   35                                                            
CONECT   65   35                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  138    0
END

RDKit          3D

65 69  0  0  0  0  0  0  0  0999 V2000
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   -2.5787    1.5830   -2.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3870    4.2976    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    2.0967    0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    0.6054   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.5675   -0.9379 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3438   -2.0518   -1.7154 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2979    0.0193    1.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5773   -0.9606    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9774   -0.2461    0.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0757   -0.0354    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -1.7418    0.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8011   -2.2722   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -2.4987    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128   -1.7027   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -2.4918   -1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -0.2151   -0.3187 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    0.6242   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993   -0.3999   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658   -0.4315   -2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1996    3.0214   -3.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    3.5478   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -0.1992   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    4.8605    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    4.6496    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    4.4859    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    0.3747   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    1.4782   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    0.9205    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -0.5222    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689   -0.6920    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    0.7069    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311   -1.9567    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -1.0541    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382    0.2716   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2803   -0.9344    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143    0.1540    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    0.8805    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784   -1.9493   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242   -3.3718   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7559   -1.7884   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -3.3068    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -1.7694    2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220   -2.8999    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0664   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111    1.4965    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    1.0511   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 12 11  1  0
 12 13  1  6
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 34 35  1  0
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 36 37  2  0
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 32 25  1  0
 22 12  1  0
 36 12  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  6
  9 42  1  0
  9 43  1  0
  9 44  1  0
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 30 57  1  0
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 30 59  1  0
 31 60  1  0
 31 61  1  0
 31 62  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1'r,2R,3's,4's,5R,7'r,10'r)-3'-(Acetyloxy)-10'-(hydroxymethyl)-4,4,5,16'-tetramethyl-3,9',15'-trioxo-11',12',13',14'-tetrathia-8',16'-diazaspiro[oxolane-2,5'-tetracyclo[8.4.2.0,.0,]hexadecane]-4'-yl acetic acid	Generator
TAN 1496E	MeSH
TAN 1496 e	MeSH

Chemical Formula

C₂₂H₂₈N₂O₉S₄

Average Mass

592.7100 Da

Monoisotopic Mass

592.06777 Da

IUPAC Name

(1'R,2R,3'S,4'S,5R,7'R,10'R)-4'-(acetyloxy)-10'-(hydroxymethyl)-4,4,5,16'-tetramethyl-3,9',15'-trioxo-11',12',13',14'-tetrathia-8',16'-diazaspiro[oxolane-2,5'-tetracyclo[8.4.2.0^{1,8}.0^{3,7}]hexadecane]-3'-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@]2(C[C@H]3N4C(=O)[C@@]5(CO)SSSS[C@]4(C[C@@]3(OC(C)=O)[C@@H]2OC(C)=O)C(=O)N5C)C(=O)C1(C)C

InChI Identifier

InChI=1S/C22H28N2O9S4/c1-10-18(4,5)14(28)19(32-10)7-13-20(33-12(3)27,15(19)31-11(2)26)8-21-16(29)23(6)22(9-25,17(30)24(13)21)35-37-36-34-21/h10,13,15,25H,7-9H2,1-6H3/t10-,13-,15-,19+,20+,21-,22-/m1/s1

InChI Key

FPOCEOORHZHPFG-FWVPEBJBSA-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
Microsphaeropsis	NPAtlas	8002382

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.85	ALOGPS
logP	2.41	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.07	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	139.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.43 m³·mol⁻¹	ChemAxon
Polarizability	56.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010685

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8523898

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10348440

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for TAN-1496 E (NP0022601)

MOL for NP0022601 (TAN-1496 E)

3D MOL for NP0022601 (TAN-1496 E)

3D SDF for NP0022601 (TAN-1496 E)

3D-SDF for NP0022601 (TAN-1496 E)

PDB for NP0022601 (TAN-1496 E)

3D PDB for NP0022601 (TAN-1496 E)

SMILES for NP0022601 (TAN-1496 E)

INCHI for NP0022601 (TAN-1496 E)

Structure for NP0022601 (TAN-1496 E)

3D Structure for NP0022601 (TAN-1496 E)