NP-MRD: Showing NP-Card for 4-hydroxy-22-oxa-5,10,14-triazapentacyclo[16.9.2.1¹⁰,¹⁴.0¹,²³.0²¹,²⁸]triaconta-2,4,16,18,20,28-hexaene-15,25-dione (NP0194096)

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Record Information

Version

2.0

Created at

2022-09-04 11:41:19 UTC

Updated at

2022-09-04 11:41:19 UTC

NP-MRD ID

NP0194096

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-22-oxa-5,10,14-triazapentacyclo[16.9.2.1¹⁰,¹⁴.0¹,²³.0²¹,²⁸]triaconta-2,4,16,18,20,28-hexaene-15,25-dione

Description

AC1L7MF6 belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. AC1L7MF6 is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171517002D          

 33 37  0  0  0  0            999 V2000
   -1.6171   -0.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -0.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429    1.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    0.9078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    0.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -0.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158   -0.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852   -1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   -1.8746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   -3.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -2.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800   -2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904   -3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -3.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524   -2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282   -2.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -1.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  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
 11 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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 31  1  0  0  0  0
 28 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  2  0  0  0  0
 25 33  1  0  0  0  0
M  END

     RDKit          3D

 64 68  0  0  0  0  0  0  0  0999 V2000
    6.4373    1.9951    1.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    1.5828    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558    0.9691   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -0.1763   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    0.3453   -0.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7166    1.5900   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    1.9228   -2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495    1.9643   -2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    1.4570   -3.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    2.4849   -1.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    2.3032    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067    2.7392    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153    2.5443    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086    1.1837   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120    0.1181    0.8879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3535   -0.1457    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036   -1.5739    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637   -2.5344    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -1.9927   -0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -0.9610    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038   -2.5121   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -2.4566   -2.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -3.0781   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -3.3718   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -2.5139   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -3.0656    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -2.5167    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -1.3695    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -0.7864   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -1.3674   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -0.5650    1.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    0.7438    1.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1616    1.7001    1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    1.6993   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    0.5620   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098   -0.7251   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -0.8287    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    2.4189   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    2.2251   -2.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    3.0703   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.8464    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    1.2202    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    3.7921    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    2.1662    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    3.2862   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106    2.6988    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    1.1805   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    0.9405   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480    0.2929    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835    0.4159    2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -1.8870    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -1.6484    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9818   -2.8235   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -3.4378    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -0.5365   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226   -1.4482    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -3.2918   -3.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -4.5077   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -3.9921    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -2.9386    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -0.8731   -2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
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  4  5  1  0
  5  6  1  6
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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 28 31  1  0
 31 32  1  0
 32 33  1  0
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 29 30  2  0
 33  2  1  0
 32  5  1  0
 29  5  1  0
 20 15  1  0
 30 25  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
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 13 45  1  0
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 17 51  1  0
 17 52  1  0
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 23 57  1  0
 24 58  1  0
 26 59  1  0
 27 60  1  0
 32 62  1  1
 33 63  1  0
 33 64  1  0
 30 61  1  0
M  END


  Mrv1533004171517002D          

 33 37  0  0  0  0            999 V2000
   -1.6171   -0.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -0.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429    1.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    0.9078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    0.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6438   -0.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158   -0.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852   -1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   -1.8746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   -3.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -2.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800   -2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904   -3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -3.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524   -2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282   -2.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -1.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
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  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 31  1  0  0  0  0
 28 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  2  0  0  0  0
 25 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194096

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1CCC23C=CC(=O)NCCCCN4CCCN(C4)C(=O)C=CC4=CC=C(OC2C1)C3=C4

> <INCHI_IDENTIFIER>
InChI=1S/C26H31N3O4/c30-20-8-10-26-11-9-24(31)27-12-1-2-13-28-14-3-15-29(18-28)25(32)7-5-19-4-6-22(21(26)16-19)33-23(26)17-20/h4-7,9,11,16,23H,1-3,8,10,12-15,17-18H2,(H,27,31)

> <INCHI_KEY>
QRISBUREZACXLK-UHFFFAOYSA-N

> <FORMULA>
C26H31N3O4

> <MOLECULAR_WEIGHT>
449.551

> <EXACT_MASS>
449.23145649

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.07455782737959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
22-oxa-5,10,14-triazapentacyclo[16.9.2.1¹⁰,¹⁴.0¹,²³.0²¹,²⁸]triaconta-2,16,18,20,28-pentaene-4,15,25-trione

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.704746845000001

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.80264276734219

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.423844980010493

> <JCHEM_PKA_STRONGEST_BASIC>
7.007709480418783

> <JCHEM_POLAR_SURFACE_AREA>
78.95

> <JCHEM_REFRACTIVITY>
127.4926

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-oxa-5,10,14-triazapentacyclo[16.9.2.1¹⁰,¹⁴.0¹,²³.0²¹,²⁸]triaconta-2,16,18,20,28-pentaene-4,15,25-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0      -3.019  -0.637   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.641  -1.326   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.356  -0.477   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.022  -1.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.190  -2.741   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.620  -1.263   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.555  -0.151   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.985   1.328   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.080   2.440   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       2.481   1.695   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.546   0.582   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.042   0.949   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.107  -0.163   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.603   0.203   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.668  -0.909   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      10.164  -0.542   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.229  -1.654   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.799  -3.133   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.303  -3.499   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.238  -2.387   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.873  -4.978   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.938  -6.090   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.377  -5.344   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.312  -4.232   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.816  -4.599   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.275  -6.041   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.756  -6.294   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.778  -5.104   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.239  -5.036   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.171  -3.551   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.548  -2.863   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.255  -3.853   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.751  -3.487   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30   32                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29    5   31                                                  
CONECT   31   30    2                                                       
CONECT   32   28    5   33                                                  
CONECT   33   32   25                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₁N₃O₄

Average Mass

449.5510 Da

Monoisotopic Mass

449.23146 Da

IUPAC Name

22-oxa-5,10,14-triazapentacyclo[16.9.2.1¹⁰,¹⁴.0¹,²³.0²¹,²⁸]triaconta-2,16,18,20,28-pentaene-4,15,25-trione

Traditional Name

22-oxa-5,10,14-triazapentacyclo[16.9.2.1¹⁰,¹⁴.0¹,²³.0²¹,²⁸]triaconta-2,16,18,20,28-pentaene-4,15,25-trione

CAS Registry Number

Not Available

SMILES

O=C1CCC23C=CC(=O)NCCCCN4CCCN(C4)C(=O)C=CC4=CC=C(OC2C1)C3=C4

InChI Identifier

InChI=1S/C26H31N3O4/c30-20-8-10-26-11-9-24(31)27-12-1-2-13-28-14-3-15-29(18-28)25(32)7-5-19-4-6-22(21(26)16-19)33-23(26)17-20/h4-7,9,11,16,23H,1-3,8,10,12-15,17-18H2,(H,27,31)

InChI Key

QRISBUREZACXLK-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Coumaran
Alkyl aryl ether
1,3-diazinane
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Ketone
Lactam
Secondary carboxylic acid amide
Cyclic ketone
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
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	1.92	ALOGPS
logP	1.7	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.42	ChemAxon
pKa (Strongest Basic)	7.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	78.95 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	127.49 m³·mol⁻¹	ChemAxon
Polarizability	48.07 Å³	ChemAxon
Number of Rings	5	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

312944

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-hydroxy-22-oxa-5,10,14-triazapentacyclo[16.9.2.1¹⁰,¹⁴.0¹,²³.0²¹,²⁸]triaconta-2,4,16,18,20,28-hexaene-15,25-dione (NP0194096)

MOL for NP0194096 (4-hydroxy-22-oxa-5,10,14-triazapentacyclo[16.9.2.1¹⁰,¹⁴.0¹,²³.0²¹,²⁸]triaconta-2,4,16,18,20,28-hexaene-15,25-dione)

3D MOL for NP0194096 (4-hydroxy-22-oxa-5,10,14-triazapentacyclo[16.9.2.1¹⁰,¹⁴.0¹,²³.0²¹,²⁸]triaconta-2,4,16,18,20,28-hexaene-15,25-dione)

3D SDF for NP0194096 (4-hydroxy-22-oxa-5,10,14-triazapentacyclo[16.9.2.1¹⁰,¹⁴.0¹,²³.0²¹,²⁸]triaconta-2,4,16,18,20,28-hexaene-15,25-dione)

3D-SDF for NP0194096 (4-hydroxy-22-oxa-5,10,14-triazapentacyclo[16.9.2.1¹⁰,¹⁴.0¹,²³.0²¹,²⁸]triaconta-2,4,16,18,20,28-hexaene-15,25-dione)

PDB for NP0194096 (4-hydroxy-22-oxa-5,10,14-triazapentacyclo[16.9.2.1¹⁰,¹⁴.0¹,²³.0²¹,²⁸]triaconta-2,4,16,18,20,28-hexaene-15,25-dione)

3D PDB for NP0194096 (4-hydroxy-22-oxa-5,10,14-triazapentacyclo[16.9.2.1¹⁰,¹⁴.0¹,²³.0²¹,²⁸]triaconta-2,4,16,18,20,28-hexaene-15,25-dione)

SMILES for NP0194096 (4-hydroxy-22-oxa-5,10,14-triazapentacyclo[16.9.2.1¹⁰,¹⁴.0¹,²³.0²¹,²⁸]triaconta-2,4,16,18,20,28-hexaene-15,25-dione)

INCHI for NP0194096 (4-hydroxy-22-oxa-5,10,14-triazapentacyclo[16.9.2.1¹⁰,¹⁴.0¹,²³.0²¹,²⁸]triaconta-2,4,16,18,20,28-hexaene-15,25-dione)

Structure for NP0194096 (4-hydroxy-22-oxa-5,10,14-triazapentacyclo[16.9.2.1¹⁰,¹⁴.0¹,²³.0²¹,²⁸]triaconta-2,4,16,18,20,28-hexaene-15,25-dione)

3D Structure for NP0194096 (4-hydroxy-22-oxa-5,10,14-triazapentacyclo[16.9.2.1¹⁰,¹⁴.0¹,²³.0²¹,²⁸]triaconta-2,4,16,18,20,28-hexaene-15,25-dione)