NP-MRD: Showing NP-Card for (5r,10s)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide (NP0232863)

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Record Information

Version

2.0

Created at

2022-09-06 14:14:38 UTC

Updated at

2022-09-06 14:14:38 UTC

NP-MRD ID

NP0232863

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5r,10s)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

Description

121135-00-0 Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Based on a literature review very few articles have been published on 121135-00-0.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062216142D          

 33 35  0  0  1  0            999 V2000
   -0.6039    6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    5.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    4.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    4.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    3.9764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    3.3952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5670    2.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    3.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0586    4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    4.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    5.6562    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.9744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    2.6244    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    2.6244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    0.1494    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    2.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    3.4814    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 32  2  0  0  0  0
 32 33  1  0  0  0  0
  8 33  1  6  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    9.4299    1.0359    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610    1.0895    0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1973    0.5411    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657    1.3132    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993    3.2123    0.5854 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8292    0.7866    0.8540 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8690    1.3374   -0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322   -0.6746    0.8228 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9162   -1.4574    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845   -0.9084    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6264   -1.9810   -0.0440 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.1465   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -0.8419    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -0.5395    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -0.2918    0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984   -0.5404   -1.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -0.2939   -2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853   -1.2928   -1.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -1.6814   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -0.9267    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -0.2915   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293    1.0288   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781    2.2924   -0.4298 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3398    1.5150   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508    0.7173   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8231    1.3139   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3503    1.7930    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4346    0.6724    1.7718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2904   -0.6280   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0159   -1.1099    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255   -2.9714    0.4051 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -0.8886    1.8478 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850   -1.2053    2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6241   -0.0046    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0280    1.5753    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3523    1.5537    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127    1.1244    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008    2.2913    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379   -2.5340    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -0.4628   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -2.1980   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -0.7451   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -0.1266   -3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.6901   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.9721   -2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -2.2898   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -2.6021   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -2.3130   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309    2.5866   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7071    2.1736   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5273    0.5945   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7529    2.6161    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3770    2.1707    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8606   -0.1612    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0315    0.9054    2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1729   -1.2436   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8 12  1  0
 12 13  1  0
 13 32  2  0
 32 33  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
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 29 30  2  0
 30 31  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  3  1  0
  8 33  1  1
 30 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  1
  7 38  1  0
 12 40  1  0
 12 41  1  0
 16 42  1  0
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 19 47  1  0
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 24 49  1  0
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 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
  9 39  1  0
M  END


  Mrv1652309062216142D          

 33 35  0  0  1  0            999 V2000
   -0.6039    6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    5.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    4.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    4.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    3.9764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    3.3952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5670    2.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    3.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0586    4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    4.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    5.6562    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.9744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    2.6244    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    2.6244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    0.1494    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    2.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    3.4814    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 32  2  0  0  0  0
 32 33  1  0  0  0  0
  8 33  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0232863

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)[C@@H](O)[C@@]2(CC(=NO2)C(=O)NCCCOC2=C(Br)C=C(CCN)C=C2Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Br4N3O5/c1-31-18-14(24)9-21(19(29)16(18)25)10-15(28-33-21)20(30)27-5-2-6-32-17-12(22)7-11(3-4-26)8-13(17)23/h7-9,19,29H,2-6,10,26H2,1H3,(H,27,30)/t19-,21+/m1/s1

> <INCHI_KEY>
DJOILUOUAWXGIG-CTNGQTDRSA-N

> <FORMULA>
C21H23Br4N3O5

> <MOLECULAR_WEIGHT>
717.047

> <EXACT_MASS>
712.837123

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
57.1528856405744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,10S)-N-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

> <JCHEM_LOGP>
2.945363741999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.67021392896227

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.362776045839372

> <JCHEM_PKA_STRONGEST_BASIC>
9.777589711928641

> <JCHEM_POLAR_SURFACE_AREA>
115.4

> <JCHEM_REFRACTIVITY>
140.94689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5R,10S)-N-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.127  11.643   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.501  10.236   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.406   8.990   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.780   7.584   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0       0.752   7.423   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0      -1.685   6.338   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.058   4.931   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.216   6.499   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.843   7.905   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.938   9.151   0.000  0.00  0.00           C+0
HETATM   11 Br   UNK     0      -3.564  10.558   0.000  0.00  0.00          Br+0
HETATM   12  C   UNK     0      -2.741   5.034   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.986   4.129   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.986   2.589   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.320   1.819   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -2.653   1.819   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.653   0.279   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.319  -0.491   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.015   0.279   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.015   1.819   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.348   2.589   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.348   4.129   0.000  0.00  0.00           C+0
HETATM   23 Br   UNK     0       0.015   4.899   0.000  0.00  0.00          Br+0
HETATM   24  C   UNK     0       2.682   4.899   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.016   4.129   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.349   4.899   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.683   4.129   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.017   4.899   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       4.016   2.589   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.682   1.819   0.000  0.00  0.00           C+0
HETATM   31 Br   UNK     0       2.682   0.279   0.000  0.00  0.00          Br+0
HETATM   32  N   UNK     0      -5.232   5.034   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      -4.756   6.499   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   33                                             
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   25   30                                                       
CONECT   30   29   21   31                                                  
CONECT   31   30                                                            
CONECT   32   13   33                                                       
CONECT   33   32    8                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₃Br₄N₃O₅

Average Mass

717.0470 Da

Monoisotopic Mass

712.83712 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(Br)[C@@H](O)[C@@]2(CC(=NO2)C(=O)NCCCOC2=C(Br)C=C(CCN)C=C2Br)C=C1Br

InChI Identifier

InChI=1S/C21H23Br4N3O5/c1-31-18-14(24)9-21(19(29)16(18)25)10-15(28-33-21)20(30)27-5-2-6-32-17-12(22)7-11(3-4-26)8-13(17)23/h7-9,19,29H,2-6,10,26H2,1H3,(H,27,30)/t19-,21+/m1/s1

InChI Key

DJOILUOUAWXGIG-CTNGQTDRSA-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 phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Phenethylamines

Alternative Parents

Substituents

Phenethylamine
Phenoxy compound
2-arylethylamine
Phenol ether
Alkyl aryl ether
Bromobenzene
Halobenzene
Aralkylamine
Aryl bromide
Aryl halide
Isoxazoline
Amino acid or derivatives
Bromohydrin
Carboxamide group
Halohydrin
Oxime ether
Secondary alcohol
Secondary carboxylic acid amide
Bromoalkene
Azacycle
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl bromide
Carboxylic acid derivative
Ether
Oxacycle
Organooxygen compound
Alcohol
Hydrocarbon derivative
Primary aliphatic amine
Organohalogen compound
Amine
Carbonyl group
Organic nitrogen compound
Organic oxide
Primary amine
Organic oxygen compound
Organopnictogen compound
Organobromide
Organonitrogen 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

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

156661

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

180014

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5r,10s)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide (NP0232863)

MOL for NP0232863 ((5r,10s)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D MOL for NP0232863 ((5r,10s)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D SDF for NP0232863 ((5r,10s)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D-SDF for NP0232863 ((5r,10s)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

PDB for NP0232863 ((5r,10s)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D PDB for NP0232863 ((5r,10s)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

SMILES for NP0232863 ((5r,10s)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

INCHI for NP0232863 ((5r,10s)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

Structure for NP0232863 ((5r,10s)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D Structure for NP0232863 ((5r,10s)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)