NP-MRD: Showing NP-Card for 2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde (NP0207645)

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Record Information

Version

2.0

Created at

2022-09-05 04:20:18 UTC

Updated at

2022-09-05 04:20:19 UTC

NP-MRD ID

NP0207645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde

Description

2,4,10,12,14,16,22-Heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]Octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde 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. Based on a literature review very few articles have been published on 2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]Octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206202D          

 48 50  0  0  0  0            999 V2000
    2.9717   -0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774    0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480    1.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558    1.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6421    0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8757    0.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   -0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143   -1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1863   -1.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5970   -2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4194   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479   -3.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3571   -3.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2750   -4.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106   -4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7978   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473   -5.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731   -5.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345   -5.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509   -6.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2734   -7.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -5.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -6.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -5.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -4.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -3.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869   -2.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -1.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -2.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -4.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -3.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -4.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -5.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -1.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247   -1.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  4  0  0  0
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 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
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 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 32 45  1  0  0  0  0
 45 46  2  0  0  0  0
 37 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END

     RDKit          3D

 91 93  0  0  0  0  0  0  0  0999 V2000
    3.4438   -5.7996    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -4.4592    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -4.5155    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057   -4.2940    0.8074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5457   -5.6058    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -5.7923    1.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -3.3358   -0.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3791   -2.3708   -0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4995    1.2079   -1.3058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8532    1.1048   -2.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    2.6724   -1.5229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2326    2.6846   -2.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    3.0615   -0.2985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0701    2.8351    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    4.4951   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    5.0706   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    5.0387    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    4.8349    1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    5.8104    2.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 72  1  0
 19 73  1  6
 20 74  1  0
M  END


  Mrv1652309052206202D          

 48 50  0  0  0  0            999 V2000
    2.9717   -0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774    0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480    1.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558    1.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6421    0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8757    0.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   -0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143   -1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1863   -1.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5970   -2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4194   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479   -3.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3571   -3.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2750   -4.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106   -4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7978   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473   -5.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731   -5.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345   -5.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509   -6.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2734   -7.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -5.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -6.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -5.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -4.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -3.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869   -2.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -1.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -2.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -4.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -3.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -4.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -5.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -1.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247   -1.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 32 45  1  0  0  0  0
 45 46  2  0  0  0  0
 37 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0207645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C=CC=C(CO)C(O)=NC2=CC(=O)C3=C(C(O)=C(C)C(O)=C3C2=O)C(=O)C(C)=CC(C=O)C(O)C(C)C(O)C(C)C(O)C(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H43NO12/c1-14-8-7-9-20(12-37)35(48)36-22-11-23(39)24-25(32(45)19(6)33(46)26(24)34(22)47)28(41)15(2)10-21(13-38)31(44)18(5)30(43)17(4)29(42)16(3)27(14)40/h7-11,13-14,16-18,21,27,29-31,37,40,42-46H,12H2,1-6H3,(H,36,48)

> <INCHI_KEY>
ZGGFVIUKVFGHDO-UHFFFAOYSA-N

> <FORMULA>
C35H43NO12

> <MOLECULAR_WEIGHT>
669.724

> <EXACT_MASS>
669.278525829

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.98257132120062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde

> <JCHEM_LOGP>
1.9702477033333352

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.877163730792021

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8511538133680725

> <JCHEM_PKA_STRONGEST_BASIC>
0.4438959574561258

> <JCHEM_POLAR_SURFACE_AREA>
242.47999999999996

> <JCHEM_REFRACTIVITY>
180.46260000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       5.547  -0.584   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.775  -1.513   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.865  -0.404   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.291   0.233   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.893   1.721   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.983   2.809   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.855   0.394   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.931   1.932   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.399   0.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.919   1.530   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.791  -0.661   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.701   0.582   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.933  -1.779   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.160  -0.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.707  -3.187   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.148  -2.644   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.048  -4.725   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.583  -4.602   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.956  -6.286   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.467  -6.586   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.447  -7.760   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.820  -8.457   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.556  -9.044   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.342 -10.042   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.896 -10.672   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.331 -10.913   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.362 -12.453   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.710 -13.196   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.760 -10.735   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.389 -12.229   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       7.283 -10.156   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       6.370  -8.841   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.462  -7.717   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.076  -6.228   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.189  -5.164   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.566  -5.764   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.161  -4.223   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.635  -3.851   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.240  -2.362   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.510  -4.916   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.029  -4.494   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.907  -6.424   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.807  -7.502   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.431  -6.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.856  -8.386   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.757  -9.464   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.003  -2.868   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.326  -3.656   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38   47                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   36   45                                                  
CONECT   45   44   32   46                                                  
CONECT   46   45                                                            
CONECT   47   37    2   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₃NO₁₂

Average Mass

669.7240 Da

Monoisotopic Mass

669.27853 Da

IUPAC Name

2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde

Traditional Name

2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC1C=CC=C(CO)C(O)=NC2=CC(=O)C3=C(C(O)=C(C)C(O)=C3C2=O)C(=O)C(C)=CC(C=O)C(O)C(C)C(O)C(C)C(O)C(C)C1O

InChI Identifier

InChI=1S/C35H43NO12/c1-14-8-7-9-20(12-37)35(48)36-22-11-23(39)24-25(32(45)19(6)33(46)26(24)34(22)47)28(41)15(2)10-21(13-38)31(44)18(5)30(43)17(4)29(42)16(3)27(14)40/h7-11,13-14,16-18,21,27,29-31,37,40,42-46H,12H2,1-6H3,(H,36,48)

InChI Key

ZGGFVIUKVFGHDO-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
Naphthoquinone
Naphthalene
Aryl ketone
Quinone
Benzenoid
Vinylogous amide
Vinylogous acid
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Ketone
Carboxamide group
Azacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aldehyde
Alcohol
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	1.97	ChemAxon
pKa (Strongest Acidic)	4.85	ChemAxon
pKa (Strongest Basic)	0.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.48 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	180.46 m³·mol⁻¹	ChemAxon
Polarizability	68.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

162816371

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde (NP0207645)

MOL for NP0207645 (2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde)

3D MOL for NP0207645 (2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde)

3D SDF for NP0207645 (2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde)

3D-SDF for NP0207645 (2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde)

PDB for NP0207645 (2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde)

3D PDB for NP0207645 (2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde)

SMILES for NP0207645 (2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde)

INCHI for NP0207645 (2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde)

Structure for NP0207645 (2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde)

3D Structure for NP0207645 (2,4,10,12,14,16,22-heptahydroxy-21-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-6,26,28-trioxo-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1,3,5(27),7,18,20,22,24-octaene-9-carbaldehyde)