NP-MRD: Showing NP-Card for Favolon (NP0022391)

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Record Information

Version

2.0

Created at

2021-01-06 07:34:52 UTC

Updated at

2021-07-15 17:38:55 UTC

NP-MRD ID

NP0022391

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Favolon

Provided By

NPAtlas

Description

Favolon is found in Favolaschia and Favolaschia sp. 87129. Favolon was first documented in 1995 (PMID: 7649875). Based on a literature review very few articles have been published on (1R,2S,5S,7R,9R,11R,12S,15R,16R,18R)-15-[(2S)-4-hydroxy-5,6-dimethyl-3-oxoheptan-2-yl]-2,16-dimethyl-10-oxo-8,19-dioxahexacyclo[9.8.0.0¹,¹⁸.0²,⁷.0⁷,⁹.0¹²,¹⁶]Nonadecan-5-yl 2,3-dihydroxy-3-methylbutanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108073D          

 92 97  0  0  0  0            999 V2000
   -8.8681   -0.8352   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6596   -1.2055    0.2974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0432   -2.1365    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9436   -0.0299    0.8926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8747    0.7566    1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840    0.9151   -0.1976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6949    1.3057   -0.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6449    0.2652   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146    0.1551   -2.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914   -0.3006   -1.0681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0166   -1.0884   -2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    0.7398   -0.8186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5406    1.4749    0.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1484    1.6695    1.1289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2915    1.5828   -0.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1573    1.6276    0.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7118    1.8412    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    1.7953    2.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    2.1221    1.5300 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8501    2.4900    0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    1.1668    0.7744 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2317    0.6775    1.3281 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0511    0.1980    0.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3980    0.0270    0.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3751    0.7590   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810    1.5843   -1.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8376    0.5815    0.1007 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5976    1.4449   -0.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052   -0.8554   -0.1107 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3839   -1.7007    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6592   -1.0329    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9838   -1.1650   -1.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737   -1.0356   -0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0239   -0.6937   -0.8991 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1595    0.0759    0.1010 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8610   -0.9770    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    0.5150   -0.6098 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2711    0.8168   -2.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191   -0.1396   -1.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1294    0.1754   -1.9951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8584    0.2894   -0.6903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6469   -0.9038    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5405   -1.7464   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5880   -0.7010   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4500    0.0150   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948   -1.7909   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3267   -2.0459    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0435   -1.7815    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0538   -3.1806    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1052   -0.3615    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5371    1.3996    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2303    1.4485    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4182    0.1113    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1301    1.8285    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4224    2.0404   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312   -1.0576   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -0.3967   -3.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -1.9381   -2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179   -1.5436   -2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842    1.4780   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442    2.4807    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    0.9312    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    2.6698    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419    0.9051    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896    2.3740   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077    2.5667   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    2.5376    2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450   -0.1648    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    1.5509    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    0.9858   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9658    0.8327    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9571    1.0103   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4497   -2.0498    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9742   -2.5571    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0676   -1.0544    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885   -0.4182    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8631   -2.0843    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3106   -0.7096   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8034   -1.4991   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159   -1.8759    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852   -1.3455   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -1.6630   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -0.1832   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -0.5339    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -1.6707    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -1.5889    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -1.1803   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    1.1966   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -0.5806   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421   -1.7045   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -1.3308    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -0.5767    1.0208 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  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  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 29 32  1  6  0  0  0
 23 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
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 38 39  1  0  0  0  0
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 37 16  1  0  0  0  0
 21 19  1  0  0  0  0
 39 37  1  0  0  0  0
 35 21  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  6  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  1  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
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  6 54  1  1  0  0  0
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 10 56  1  1  0  0  0
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 19 67  1  1  0  0  0
 22 68  1  0  0  0  0
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 23 70  1  6  0  0  0
 27 71  1  1  0  0  0
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 40 89  1  0  0  0  0
 42 90  1  0  0  0  0
 42 91  1  0  0  0  0
 42 92  1  0  0  0  0
M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
   -8.8681   -0.8352   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6596   -1.2055    0.2974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0432   -2.1365    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9436   -0.0299    0.8926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8747    0.7566    1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840    0.9151   -0.1976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6949    1.3057   -0.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6449    0.2652   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146    0.1551   -2.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914   -0.3006   -1.0681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0166   -1.0884   -2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    0.7398   -0.8186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5406    1.4749    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    1.6695    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    1.5828   -0.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1573    1.6276    0.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7118    1.8412    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    1.7953    2.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    2.1221    1.5300 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8501    2.4900    0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    1.1668    0.7744 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2317    0.6775    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511    0.1980    0.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3980    0.0270    0.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9810    1.5843   -1.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8376    0.5815    0.1007 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.3839   -1.7007    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3737   -1.0356   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2711    0.8168   -2.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191   -0.1396   -1.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6469   -0.9038    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5880   -0.7010   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9948   -1.7909   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3267   -2.0459    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0435   -1.7815    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0538   -3.1806    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1052   -0.3615    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5371    1.3996    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2303    1.4485    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108073D          

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M  END
> <DATABASE_ID>
NP0022391

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]3([H])C(=O)[C@]4([H])O[C@@]44C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]33O[C@]3([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O9/c1-15(2)16(3)23(34)24(35)17(4)19-9-10-20-22-25(36)27-32(42-27)13-18(40-28(38)26(37)29(5,6)39)11-12-31(32,8)33(22)21(41-33)14-30(19,20)7/h15-23,26-27,34,37,39H,9-14H2,1-8H3/t16-,17-,18-,19+,20-,21+,22-,23-,26-,27-,30+,31-,32-,33+/m0/s1

> <INCHI_KEY>
SDVHFMSSWIIGCL-HSOJFHCCSA-N

> <FORMULA>
C33H50O9

> <MOLECULAR_WEIGHT>
590.754

> <EXACT_MASS>
590.34548319

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.44183223244347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7R,9R,11R,12S,15R,16R,18R)-15-[(2S,4S,5S)-4-hydroxy-5,6-dimethyl-3-oxoheptan-2-yl]-2,16-dimethyl-10-oxo-8,19-dioxahexacyclo[9.8.0.0^{1,18}.0^{2,7}.0^{7,9}.0^{12,16}]nonadecan-5-yl (2R)-2,3-dihydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.4625241249999994

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.16146543270062

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.602065733959648

> <JCHEM_PKA_STRONGEST_BASIC>
-3.20544189192593

> <JCHEM_POLAR_SURFACE_AREA>
146.19

> <JCHEM_REFRACTIVITY>
151.39729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7R,9R,11R,12S,15R,16R,18R)-15-[(2S,4S,5S)-4-hydroxy-5,6-dimethyl-3-oxoheptan-2-yl]-2,16-dimethyl-10-oxo-8,19-dioxahexacyclo[9.8.0.0^{1,18}.0^{2,7}.0^{7,9}.0^{12,16}]nonadecan-5-yl (2R)-2,3-dihydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
   -8.8681   -0.8352   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6596   -1.2055    0.2974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0432   -2.1365    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9436   -0.0299    0.8926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8747    0.7566    1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840    0.9151   -0.1976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6949    1.3057   -0.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6449    0.2652   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146    0.1551   -2.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914   -0.3006   -1.0681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0166   -1.0884   -2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    0.7398   -0.8186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5406    1.4749    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    1.6695    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    1.5828   -0.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1573    1.6276    0.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7118    1.8412    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    1.7953    2.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    2.1221    1.5300 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8501    2.4900    0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    1.1668    0.7744 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2317    0.6775    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511    0.1980    0.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3980    0.0270    0.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3751    0.7590   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810    1.5843   -1.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8376    0.5815    0.1007 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5976    1.4449   -0.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052   -0.8554   -0.1107 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3839   -1.7007    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6592   -1.0329    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9838   -1.1650   -1.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737   -1.0356   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -0.6937   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    0.0759    0.1010 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8610   -0.9770    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    0.5150   -0.6098 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2711    0.8168   -2.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191   -0.1396   -1.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1294    0.1754   -1.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    0.2894   -0.6903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6469   -0.9038    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5405   -1.7464   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5880   -0.7010   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4500    0.0150   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948   -1.7909   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3267   -2.0459    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0435   -1.7815    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0538   -3.1806    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1052   -0.3615    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5371    1.3996    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2303    1.4485    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4182    0.1113    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1301    1.8285    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4224    2.0404   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312   -1.0576   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -0.3967   -3.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -1.9381   -2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179   -1.5436   -2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842    1.4780   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442    2.4807    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    0.9312    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    2.6698    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419    0.9051    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896    2.3740   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077    2.5667   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    2.5376    2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450   -0.1648    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    1.5509    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    0.9858   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9658    0.8327    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9571    1.0103   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4497   -2.0498    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9742   -2.5571    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0676   -1.0544    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885   -0.4182    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8631   -2.0843    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3106   -0.7096   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8034   -1.4991   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159   -1.8759    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852   -1.3455   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -1.6630   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -0.1832   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -0.5339    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -1.6707    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -1.5889    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -1.1803   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    1.1966   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -0.5806   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421   -1.7045   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -1.3308    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -0.5767    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  6
 23 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 12  1  0
 41 15  1  0
 37 16  1  0
 21 19  1  0
 39 37  1  0
 35 21  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  6
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  1
  5 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  1
  7 55  1  0
 10 56  1  1
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  6
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  6
 16 66  1  6
 19 67  1  1
 22 68  1  0
 22 69  1  0
 23 70  1  6
 27 71  1  1
 28 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 39 87  1  1
 40 88  1  0
 40 89  1  0
 42 90  1  0
 42 91  1  0
 42 92  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -8.868  -0.835  -0.522  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.660  -1.206   0.297  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.043  -2.136   1.444  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.944  -0.030   0.893  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.875   0.757   1.802  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.484   0.915  -0.198  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.695   1.306  -0.845  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.645   0.265  -1.204  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.115   0.155  -2.374  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.291  -0.301  -1.068  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.017  -1.088  -2.344  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.285   0.740  -0.819  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.541   1.475   0.458  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.148   1.670   1.129  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.292   1.583  -0.071  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.157   1.628   0.066  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.712   1.841   1.422  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.041   1.795   2.408  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.163   2.122   1.530  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.850   2.490   0.365  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.917   1.167   0.774  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.232   0.678   1.328  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.051   0.198   0.162  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.398   0.027   0.449  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.375   0.759  -0.203  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.981   1.584  -1.065  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.838   0.582   0.101  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.598   1.445  -0.690  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.205  -0.855  -0.111  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.384  -1.701   0.833  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.659  -1.033   0.272  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.984  -1.165  -1.449  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.374  -1.036  -0.384  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.024  -0.694  -0.899  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.159   0.076   0.101  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.861  -0.977   1.183  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.925   0.515  -0.610  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.271   0.817  -2.046  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.319  -0.140  -1.696  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.129   0.175  -1.995  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.858   0.289  -0.690  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.647  -0.904   0.170  0.00  0.00           C+0
HETATM   43  H   UNK     0      -9.540  -1.746  -0.520  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.588  -0.701  -1.566  0.00  0.00           H+0
HETATM   45  H   UNK     0      -9.450   0.015  -0.084  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.995  -1.791  -0.392  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.327  -2.046   2.286  0.00  0.00           H+0
HETATM   48  H   UNK     0      -9.043  -1.782   1.821  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.054  -3.181   1.121  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.105  -0.362   1.552  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.537   1.400   1.182  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.230   1.448   2.395  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.418   0.111   2.506  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.130   1.829   0.259  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.422   2.040  -1.472  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.331  -1.058  -0.246  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.801  -0.397  -3.167  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.358  -1.938  -2.212  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.018  -1.544  -2.619  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.284   1.478  -1.668  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.944   2.481   0.216  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.192   0.931   1.165  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.208   2.670   1.604  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.042   0.905   1.893  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.690   2.374  -0.782  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.508   2.567  -0.484  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.583   2.538   2.465  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.045  -0.165   1.998  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.692   1.551   1.839  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.961   0.986  -0.636  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.966   0.833   1.163  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.957   1.010  -1.500  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.450  -2.050   0.323  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.974  -2.557   1.222  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.068  -1.054   1.675  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.889  -0.418   1.169  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.863  -2.084   0.553  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.311  -0.710  -0.586  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.803  -1.499  -1.907  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.416  -1.876   0.306  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.985  -1.345  -1.282  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.473  -1.663  -1.072  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.044  -0.183  -1.868  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.463  -0.534   2.102  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.106  -1.671   0.706  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.741  -1.589   1.425  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.681  -1.180  -1.951  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.157   1.197  -2.458  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.481  -0.581  -2.688  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.042  -1.704  -0.350  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.547  -1.331   0.640  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.985  -0.577   1.021  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3    4   46                                             
CONECT    3    2   47   48   49                                             
CONECT    4    2    5    6   50                                             
CONECT    5    4   51   52   53                                             
CONECT    6    4    7    8   54                                             
CONECT    7    6   55                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   56                                             
CONECT   11   10   57   58   59                                             
CONECT   12   10   13   41   60                                             
CONECT   13   12   14   61   62                                             
CONECT   14   13   15   63   64                                             
CONECT   15   14   16   41   65                                             
CONECT   16   15   17   37   66                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   67                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   19   35                                             
CONECT   22   21   23   68   69                                             
CONECT   23   22   24   33   70                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   71                                             
CONECT   28   27   72                                                       
CONECT   29   27   30   31   32                                             
CONECT   30   29   73   74   75                                             
CONECT   31   29   76   77   78                                             
CONECT   32   29   79                                                       
CONECT   33   23   34   80   81                                             
CONECT   34   33   35   82   83                                             
CONECT   35   34   36   37   21                                             
CONECT   36   35   84   85   86                                             
CONECT   37   35   38   16   39                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   37   87                                             
CONECT   40   39   41   88   89                                             
CONECT   41   40   42   12   15                                             
CONECT   42   41   90   91   92                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   19                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   42                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  194    0
END

RDKit          3D

92 97  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
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 12 13  1  0
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 15 16  1  0
 16 17  1  0
 17 18  2  0
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 19 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  6
 23 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 12  1  0
 41 15  1  0
 37 16  1  0
 21 19  1  0
 39 37  1  0
 35 21  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  6
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  1
  5 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  1
  7 55  1  0
 10 56  1  1
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  6
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  6
 16 66  1  6
 19 67  1  1
 22 68  1  0
 22 69  1  0
 23 70  1  6
 27 71  1  1
 28 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 39 87  1  1
 40 88  1  0
 40 89  1  0
 42 90  1  0
 42 91  1  0
 42 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,2S,5S,7R,9R,11R,12S,15R,16R,18R)-15-[(2S)-4-Hydroxy-5,6-dimethyl-3-oxoheptan-2-yl]-2,16-dimethyl-10-oxo-8,19-dioxahexacyclo[9.8.0.0,.0,.0,.0,]nonadecan-5-yl 2,3-dihydroxy-3-methylbutanoic acid	Generator

Chemical Formula

C₃₃H₅₀O₉

Average Mass

590.7540 Da

Monoisotopic Mass

590.34548 Da

IUPAC Name

(1R,2S,5S,7R,9R,11R,12S,15R,16R,18R)-15-[(2S,4S,5S)-4-hydroxy-5,6-dimethyl-3-oxoheptan-2-yl]-2,16-dimethyl-10-oxo-8,19-dioxahexacyclo[9.8.0.0^{1,18}.0^{2,7}.0^{7,9}.0^{12,16}]nonadecan-5-yl (2R)-2,3-dihydroxy-3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(C)C(O)C(=O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3C(=O)[C@@H]4O[C@@]44C[C@H](CC[C@]4(C)[C@]33O[C@@H]3C[C@]12C)OC(=O)C(O)C(C)(C)O

InChI Identifier

InChI=1S/C33H50O9/c1-15(2)16(3)23(34)24(35)17(4)19-9-10-20-22-25(36)27-32(42-27)13-18(40-28(38)26(37)29(5,6)39)11-12-31(32,8)33(22)21(41-33)14-30(19,20)7/h15-23,26-27,34,37,39H,9-14H2,1-8H3/t16?,17-,18-,19+,20-,21+,22-,23?,26?,27-,30+,31-,32-,33+/m0/s1

InChI Key

SDVHFMSSWIIGCL-HSOJFHCCSA-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
Favolaschia	NPAtlas	7649875
Favolaschia sp. 87129	Fungi	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.84	ALOGPS
logP	3.46	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.6	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	146.19 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	151.4 m³·mol⁻¹	ChemAxon
Polarizability	65.44 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA015702

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8523860

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10348402

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Anke T, Werle A, Zapf S, Velten R, Steglich W: Favolon, a new antifungal triterpenoid from a Favolaschia species. J Antibiot (Tokyo). 1995 Jul;48(7):725-6. doi: 10.7164/antibiotics.48.725. [PubMed:7649875 ]

Showing NP-Card for Favolon (NP0022391)

MOL for NP0022391 (Favolon)

3D MOL for NP0022391 (Favolon)

3D SDF for NP0022391 (Favolon)

3D-SDF for NP0022391 (Favolon)

PDB for NP0022391 (Favolon)

3D PDB for NP0022391 (Favolon)

SMILES for NP0022391 (Favolon)

INCHI for NP0022391 (Favolon)

Structure for NP0022391 (Favolon)

3D Structure for NP0022391 (Favolon)