NP-MRD: Showing NP-Card for 12'-O-acetylisariotin A (NP0041412)

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Record Information

Version

2.0

Created at

2021-06-20 23:19:42 UTC

Updated at

2021-06-30 00:15:54 UTC

NP-MRD ID

NP0041412

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12'-O-acetylisariotin A

Provided By

JEOL Database JEOL Logo

Description

(2E)-12-(acetyloxy)-N-[(1S,2S,4S,5S,6S,7R,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.0²,⁴]Decan-8-yl]dodec-2-enimidic acid belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 12'-O-acetylisariotin A is found in Gibellula formosana. 12'-O-acetylisariotin A was first documented in 2012 (Asai, T., et al.). Based on a literature review very few articles have been published on (2E)-12-(acetyloxy)-N-[(1S,2S,4S,5S,6S,7R,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.0²,⁴]Decan-8-yl]dodec-2-enimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101193D          

 67 69  0  0  0  0            999 V2000
    2.3157   -1.0940   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.2266   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    0.8107    0.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    0.6916   -1.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    1.9855   -1.8395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0149    2.4941   -3.2108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0946    1.6367   -3.8829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4663    1.7825   -3.2190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5850    1.0541   -3.9739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4302   -0.4663   -4.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3644   -1.1679   -2.7335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3083   -2.6928   -2.8848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2893   -3.4212   -1.5354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0599   -3.1043   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -2.3960    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -2.0492    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -2.5243    0.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -1.1254    2.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   -0.6214    2.8403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0763    0.8262    3.2897 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0705    1.3626    4.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7280    2.6693    4.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    0.3957    5.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    0.7543    6.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -1.0137    4.9268 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9989   -0.9842    4.2191 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0313   -1.0909    5.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    0.2348    3.3740 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5600    1.4208    4.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    1.4341    3.3752 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4950   -1.5452    4.0399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6925   -1.6807    4.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721   -1.7829   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345   -0.9515   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -1.5246   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    1.9137   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    2.6852   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    2.5029   -3.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    3.5291   -3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.5872   -3.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    1.9517   -4.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    2.8473   -3.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    1.4354   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    1.4740   -4.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    1.2739   -3.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.7100   -4.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4767   -0.8239   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -0.8919   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -2.9722   -3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -3.0333   -3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -3.1724   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -4.5031   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0014   -2.0216    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -0.8693    2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2201    1.4690    2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.8023    5.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -1.6175    5.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -1.8758    3.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072   -0.1903    5.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    0.0387    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    2.0775    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -2.5491    3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -2.3692    5.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  1  0  0  0
 20 19  1  0  0  0  0
 18 16  1  0  0  0  0
 25 26  1  0  0  0  0
 16 15  1  0  0  0  0
 20 21  1  0  0  0  0
 15 14  2  0  0  0  0
 23 24  2  0  0  0  0
 14 13  1  0  0  0  0
 19 31  1  0  0  0  0
 13 12  1  0  0  0  0
 26 28  1  0  0  0  0
 12 11  1  0  0  0  0
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 11 10  1  0  0  0  0
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 10  9  1  0  0  0  0
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 16 17  2  0  0  0  0
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  9  8  1  0  0  0  0
 25 23  1  0  0  0  0
  8  7  1  0  0  0  0
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  7  6  1  0  0  0  0
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  6  5  1  0  0  0  0
 31 32  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
 19 18  1  0  0  0  0
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 21 30  1  0  0  0  0
  2  3  2  0  0  0  0
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 32 67  1  0  0  0  0
 18 56  1  0  0  0  0
 22 60  1  0  0  0  0
 15 55  1  0  0  0  0
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 12 50  1  0  0  0  0
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 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END

     RDKit          3D

 67 69  0  0  0  0  0  0  0  0999 V2000
    2.3157   -1.0940   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.2266   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    0.8107    0.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    0.6916   -1.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    1.9855   -1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    2.4941   -3.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    1.6367   -3.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    1.7825   -3.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    1.0541   -3.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0763    0.8262    3.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.3626    4.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7282    2.8473   -3.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2201    1.4690    2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.8023    5.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -1.6175    5.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -1.8758    3.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 25  1  0
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 31 32  1  0
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  4  2  1  0
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 20 58  1  0
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  1 33  1  0
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  1 35  1  0
M  END


  Mrv1652306212101193D          

 67 69  0  0  0  0            999 V2000
    2.3157   -1.0940   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.2266   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    0.8107    0.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    0.6916   -1.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    1.9855   -1.8395 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1742   -0.6214    2.8403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0763    0.8262    3.2897 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0705    1.3626    4.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7280    2.6693    4.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    0.3957    5.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    0.7543    6.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9989   -0.9842    4.2191 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0313   -1.0909    5.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5600    1.4208    4.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4950   -1.5452    4.0399 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2404   -0.8919   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -2.9722   -3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -3.0333   -3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -3.1724   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -4.5031   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -3.4539   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -2.0216    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -0.8693    2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340   -0.6377    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    0.8897    3.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    1.4690    2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.8023    5.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -1.6175    5.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -1.8758    3.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072   -0.1903    5.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    0.0387    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    2.0775    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -2.5491    3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -2.3692    5.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041412

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]2([H])O[C@]2([H])[C@]2(O[H])C(=O)[C@@]1([H])[C@@]([H])(O[H])[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H35NO8/c1-14(25)31-12-10-8-6-4-2-3-5-7-9-11-16(26)24-15-13-23(30)21(29)17(18(15)27)19(28)20-22(23)32-20/h9,11,15,17-20,22,27-28,30H,2-8,10,12-13H2,1H3,(H,24,26)/b11-9+/t15-,17-,18-,19-,20-,22-,23+/m0/s1

> <INCHI_KEY>
DAERPJXYZYHGTA-UFQSUENISA-N

> <FORMULA>
C23H35NO8

> <MOLECULAR_WEIGHT>
453.532

> <EXACT_MASS>
453.236267091

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.896603417545215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E)-11-{[(1S,2S,4S,5S,6S,7R,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.0^{2,4}]decan-8-yl]carbamoyl}undec-10-en-1-yl acetate

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
0.7819574536666662

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.58182166472059

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.920600806059152

> <JCHEM_PKA_STRONGEST_BASIC>
-0.10691079596671005

> <JCHEM_POLAR_SURFACE_AREA>
145.69000000000003

> <JCHEM_REFRACTIVITY>
114.31369999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E)-11-{[(1S,2S,4S,5S,6S,7R,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.0^{2,4}]decan-8-yl]carbamoyl}undec-10-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 69  0  0  0  0  0  0  0  0999 V2000
    2.3157   -1.0940   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.2266   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5850    1.0541   -3.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3644   -1.1679   -2.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7280    2.6693    4.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1787    0.7543    6.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0313   -1.0909    5.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5600    1.4208    4.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4950   -1.5452    4.0399 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2015    2.8023    5.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -1.6175    5.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -1.8758    3.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8978    0.0387    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    2.0775    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5266   -2.3692    5.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  1
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 18 16  1  0
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 23 24  2  0
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 30 28  1  0
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 31 66  1  6
 25 61  1  1
 30 65  1  6
 26 62  1  6
 28 64  1  6
 27 63  1  0
 32 67  1  0
 18 56  1  0
 22 60  1  0
 15 55  1  0
 14 54  1  0
 13 52  1  0
 13 53  1  0
 12 50  1  0
 12 51  1  0
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
  9 44  1  0
  9 45  1  0
  8 42  1  0
  8 43  1  0
  7 40  1  0
  7 41  1  0
  6 38  1  0
  6 39  1  0
  5 36  1  0
  5 37  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.316  -1.094  -1.201  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.678   0.227  -0.896  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.771   0.811   0.177  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.025   0.692  -1.996  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.428   1.986  -1.839  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.015   2.494  -3.211  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.095   1.637  -3.883  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.466   1.783  -3.219  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.585   1.054  -3.974  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.430  -0.466  -4.091  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.364  -1.168  -2.733  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.308  -2.693  -2.885  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.289  -3.421  -1.535  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.060  -3.104  -0.734  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.076  -2.396   0.406  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.804  -2.049   1.083  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.277  -2.524   0.759  0.00  0.00           O+0
HETATM   18  N   UNK     0      -0.964  -1.125   2.082  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.174  -0.621   2.840  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.076   0.826   3.290  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.071   1.363   4.156  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.728   2.669   4.596  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.258   0.396   5.335  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.179   0.754   6.509  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.632  -1.014   4.927  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.999  -0.984   4.219  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.031  -1.091   5.201  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.271   0.235   3.374  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.560   1.421   4.144  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.351   1.434   3.375  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.495  -1.545   4.040  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.693  -1.681   4.838  0.00  0.00           O+0
HETATM   33  H   UNK     0       1.572  -1.783  -1.610  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.135  -0.952  -1.910  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.717  -1.525  -0.279  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.419   1.914  -1.149  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.165   2.685  -1.427  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.860   2.503  -3.873  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.365   3.529  -3.122  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.781   0.587  -3.893  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.177   1.952  -4.931  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.728   2.847  -3.176  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.429   1.435  -2.182  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.665   1.474  -4.984  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.537   1.274  -3.474  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.539  -0.710  -4.680  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.288  -0.854  -4.655  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.477  -0.824  -2.193  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.240  -0.892  -2.134  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.423  -2.972  -3.470  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.184  -3.033  -3.451  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.197  -3.172  -0.973  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.317  -4.503  -1.711  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.112  -3.454  -1.141  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.001  -2.022   0.825  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.891  -0.869   2.397  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.034  -0.638   2.164  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.020   0.890   3.850  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.220   1.469   2.411  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.202   2.802   5.441  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.688  -1.617   5.841  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.093  -1.876   3.589  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.207  -0.190   5.537  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.898   0.039   2.514  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.309   2.078   2.506  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.742  -2.549   3.674  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.527  -2.369   5.508  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   36   37                                             
CONECT    6    7    5   38   39                                             
CONECT    7    8    6   40   41                                             
CONECT    8    9    7   42   43                                             
CONECT    9   10    8   44   45                                             
CONECT   10   11    9   46   47                                             
CONECT   11   12   10   48   49                                             
CONECT   12   13   11   50   51                                             
CONECT   13   14   12   52   53                                             
CONECT   14   15   13   54                                                  
CONECT   15   16   14   55                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   56                                                  
CONECT   19   20   31   18   57                                             
CONECT   20   19   21   58   59                                             
CONECT   21   22   20   23   30                                             
CONECT   22   21   60                                                       
CONECT   23   24   25   21                                                  
CONECT   24   23                                                            
CONECT   25   26   31   23   61                                             
CONECT   26   25   28   27   62                                             
CONECT   27   26   63                                                       
CONECT   28   26   30   29   64                                             
CONECT   29   30   28                                                       
CONECT   30   28   29   21   65                                             
CONECT   31   19   25   32   66                                             
CONECT   32   31   67                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   22                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END

RDKit          3D

67 69  0  0  0  0  0  0  0  0999 V2000
    2.3157   -1.0940   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.2266   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    0.8107    0.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    0.6916   -1.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    1.9855   -1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    2.4941   -3.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    1.6367   -3.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    1.7825   -3.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    1.0541   -3.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -0.4663   -4.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644   -1.1679   -2.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   -2.6928   -2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893   -3.4212   -1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -3.1043   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -2.3960    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -2.0492    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -2.5243    0.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -1.1254    2.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   -0.6214    2.8403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0763    0.8262    3.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.3626    4.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7280    2.6693    4.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    0.3957    5.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    0.7543    6.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -1.0137    4.9268 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9989   -0.9842    4.2191 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0313   -1.0909    5.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    0.2348    3.3740 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5600    1.4208    4.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    1.4341    3.3752 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4950   -1.5452    4.0399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6925   -1.6807    4.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721   -1.7829   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345   -0.9515   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -1.5246   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    1.9137   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    2.6852   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    2.5029   -3.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    3.5291   -3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.5872   -3.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    1.9517   -4.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    2.8473   -3.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    1.4354   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    1.4740   -4.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    1.2739   -3.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.7100   -4.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -0.8536   -4.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767   -0.8239   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -0.8919   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -2.9722   -3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -3.0333   -3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -3.1724   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -4.5031   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -3.4539   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -2.0216    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -0.8693    2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340   -0.6377    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    0.8897    3.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    1.4690    2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.8023    5.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -1.6175    5.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -1.8758    3.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072   -0.1903    5.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    0.0387    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    2.0775    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -2.5491    3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -2.3692    5.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  1
 20 19  1  0
 18 16  1  0
 25 26  1  0
 16 15  1  0
 20 21  1  0
 15 14  2  0
 23 24  2  0
 14 13  1  0
 19 31  1  0
 13 12  1  0
 26 28  1  0
 12 11  1  0
 30 28  1  0
 11 10  1  0
 31 25  1  0
 10  9  1  0
 30 29  1  0
 16 17  2  0
 28 29  1  0
  9  8  1  0
 25 23  1  0
  8  7  1  0
 26 27  1  0
  7  6  1  0
 21 23  1  0
  6  5  1  0
 31 32  1  0
  5  4  1  0
  4  2  1  0
 19 18  1  0
  2  1  1  0
 21 30  1  0
  2  3  2  0
 20 58  1  0
 20 59  1  0
 19 57  1  6
 31 66  1  6
 25 61  1  1
 30 65  1  6
 26 62  1  6
 28 64  1  6
 27 63  1  0
 32 67  1  0
 18 56  1  0
 22 60  1  0
 15 55  1  0
 14 54  1  0
 13 52  1  0
 13 53  1  0
 12 50  1  0
 12 51  1  0
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
  9 44  1  0
  9 45  1  0
  8 42  1  0
  8 43  1  0
  7 40  1  0
  7 41  1  0
  6 38  1  0
  6 39  1  0
  5 36  1  0
  5 37  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(2E)-12-(Acetyloxy)-N-[(1S,2S,4S,5S,6S,7R,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.0,]decan-8-yl]dodec-2-enimidate	Generator

Chemical Formula

C₂₃H₃₅NO₈

Average Mass

453.5320 Da

Monoisotopic Mass

453.23627 Da

IUPAC Name

(10E)-11-{[(1S,2S,4S,5S,6S,7R,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.0^{2,4}]decan-8-yl]carbamoyl}undec-10-en-1-yl acetate

Traditional Name

(10E)-11-{[(1S,2S,4S,5S,6S,7R,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.0^{2,4}]decan-8-yl]carbamoyl}undec-10-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]2([H])O[C@]2([H])[C@]2(O[H])C(=O)[C@@]1([H])[C@@]([H])(O[H])[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C([H])([H])[H])C2([H])[H]

InChI Identifier

InChI=1S/C23H35NO8/c1-14(25)31-12-10-8-6-4-2-3-5-7-9-11-16(26)24-15-13-23(30)21(29)17(18(15)27)19(28)20-22(23)32-20/h9,11,15,17-20,22,27-28,30H,2-8,10,12-13H2,1H3,(H,24,26)/b11-9+/t15-,17-,18-,19-,20-,22-,23+/m0/s1

InChI Key

DAERPJXYZYHGTA-UFQSUENISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Gibellula formosana	JEOL database	Asai, T., et al, Tetrahedron 68, 5817 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.58	ALOGPS
logP	0.78	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-0.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.69 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	114.31 m³·mol⁻¹	ChemAxon
Polarizability	46.9 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

78437119

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102452706

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Asai, T., et al. (2012). Asai, T., et al, Tetrahedron 68, 5817 (2012). Tetrahedron.

Showing NP-Card for 12'-O-acetylisariotin A (NP0041412)

MOL for NP0041412 (12'-O-acetylisariotin A)

3D MOL for NP0041412 (12'-O-acetylisariotin A)

3D SDF for NP0041412 (12'-O-acetylisariotin A)

3D-SDF for NP0041412 (12'-O-acetylisariotin A)

PDB for NP0041412 (12'-O-acetylisariotin A)

3D PDB for NP0041412 (12'-O-acetylisariotin A)

SMILES for NP0041412 (12'-O-acetylisariotin A)

INCHI for NP0041412 (12'-O-acetylisariotin A)

Structure for NP0041412 (12'-O-acetylisariotin A)

3D Structure for NP0041412 (12'-O-acetylisariotin A)