NP-MRD: Showing NP-Card for 16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione (NP0283360)

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Record Information

Version

2.0

Created at

2022-09-09 10:35:34 UTC

Updated at

2022-09-09 10:35:34 UTC

NP-MRD ID

NP0283360

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione

Description

16-Acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-10,12,14-triene-3,6-dione belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. 16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione is found in Penicillium javanicum. 16-Acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-10,12,14-triene-3,6-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508252D          

 30 33  0  0  0  0            999 V2000
    6.9125   -0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    2.9565    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 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
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 20 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
   -1.2456    4.9826   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    3.8194   -1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    2.5861   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    2.5780   -3.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    2.6523   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    1.3987   -1.1389 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6141    1.4420   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486    0.7628   -0.8963 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8940   -0.6266   -1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -0.9346   -2.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -1.4597   -0.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -1.1937    1.0029 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1069   -2.4686    1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -3.5981    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -4.8143    2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -3.2765    1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -0.1613    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718    0.0132    2.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    0.6309    0.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    1.3777    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4792    0.5423    0.8523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    0.6256    2.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858    1.6236    3.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -0.1903    2.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938   -0.3905   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -1.6185   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -2.3514   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -1.9062   -2.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -0.6891   -2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    0.1065   -1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    5.9085   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    5.1420   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959    3.7726   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    3.5025   -3.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294    2.3561   -3.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    1.7240   -3.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    1.8664   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    3.6244   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    2.6558    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4496   -0.8201    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -2.3397    2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -2.7903    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -3.7725    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -4.5678    3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -5.3043    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -5.5544    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844   -3.9494    2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129   -3.5197    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786   -2.2414    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    2.3551    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    1.2171    3.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    2.4741    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    2.0662    3.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -1.9785    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447   -3.3086   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -2.5102   -3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157   -0.3044   -3.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 16  1  0
 14 13  1  0
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 12 11  1  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
  8  7  1  0
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  6 20  1  0
 20 19  1  0
 19 17  1  0
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 21 25  1  0
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  6  3  1  1
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  3  5  1  0
  3  2  1  0
  2  1  2  3
 17 12  1  0
 30 25  1  0
 19  8  1  0
 30  6  1  0
 15 47  1  0
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 13 44  1  0
 13 45  1  0
 12 43  1  1
  8 42  1  1
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  4 34  1  0
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  4 36  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
  2 33  1  0
  1 31  1  0
  1 32  1  0
M  END


  Mrv1533004241508252D          

 30 33  0  0  0  0            999 V2000
    6.9125   -0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    2.9565    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 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
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 20 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0283360

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1OC(=O)C2CC3(C(N2C1=O)N(C(C)=O)C1=CC=CC=C31)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O4/c1-7-23(5,6)24-13-18-21(29)30-19(12-14(2)3)20(28)26(18)22(24)25(15(4)27)17-11-9-8-10-16(17)24/h7-11,14,18-19,22H,1,12-13H2,2-6H3

> <INCHI_KEY>
VPFBNSNHAUMDOY-UHFFFAOYSA-N

> <FORMULA>
C24H30N2O4

> <MOLECULAR_WEIGHT>
410.514

> <EXACT_MASS>
410.220557454

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.82580661485543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.488021115333333

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.265929234333612

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9200421366575555

> <JCHEM_POLAR_SURFACE_AREA>
66.92

> <JCHEM_REFRACTIVITY>
111.98970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      12.903  -1.746   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.738  -0.739   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.028   0.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.284  -1.244   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.119  -0.237   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.409   1.275   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.244   2.282   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.533   3.795   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.789   1.777   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.440   2.520   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.316   1.467   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.971   0.073   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.499   0.265   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.664  -0.742   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.374  -2.255   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       3.848  -0.980   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.039  -2.508   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.812  -3.438   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.458  -3.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.499  -0.237   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.044  -0.742   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.121   0.265   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.169   1.777   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.624   2.282   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.788   1.275   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.662   2.861   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.268   2.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.056   3.516   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.007   4.255   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.887   5.519   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   25   26                                             
CONECT   12   11   13   16                                                  
CONECT   13   12    9   14                                                  
CONECT   14   13    5   15                                                  
CONECT   15   14                                                            
CONECT   16   12   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   11   20                                                  
CONECT   26   11   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀N₂O₄

Average Mass

410.5140 Da

Monoisotopic Mass

410.22056 Da

IUPAC Name

16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione

Traditional Name

16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione

CAS Registry Number

Not Available

SMILES

CC(C)CC1OC(=O)C2CC3(C(N2C1=O)N(C(C)=O)C1=CC=CC=C31)C(C)(C)C=C

InChI Identifier

InChI=1S/C24H30N2O4/c1-7-23(5,6)24-13-18-21(29)30-19(12-14(2)3)20(28)26(18)22(24)25(15(4)27)17-11-9-8-10-16(17)24/h7-11,14,18-19,22H,1,12-13H2,2-6H3

InChI Key

VPFBNSNHAUMDOY-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Penicillium javanicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Pyrroloindole
Indole
Indole or derivatives
Morpholine
Oxazinane
Benzenoid
Pyrrole
Pyrrolidine
Acetamide
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.94	ALOGPS
logP	3.49	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	19.27	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.99 m³·mol⁻¹	ChemAxon
Polarizability	44.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione (NP0283360)

MOL for NP0283360 (16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

3D MOL for NP0283360 (16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

3D SDF for NP0283360 (16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

3D-SDF for NP0283360 (16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

PDB for NP0283360 (16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

3D PDB for NP0283360 (16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

SMILES for NP0283360 (16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

INCHI for NP0283360 (16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

Structure for NP0283360 (16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

3D Structure for NP0283360 (16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)