NP-MRD: Showing NP-Card for 26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate (NP0267898)

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Record Information

Version

2.0

Created at

2022-09-08 12:49:56 UTC

Updated at

2022-09-08 12:49:56 UTC

NP-MRD ID

NP0267898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate

Description

26-Amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]Triaconta-1(28),2,4,9,19,21,23,25-octaen-13-yl acetate 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 26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]Triaconta-1(28),2,4,9,19,21,23,25-octaen-13-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082214492D          

 50 53  0  0  0  0            999 V2000
    8.4641   -0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973   -0.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5761    0.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0580    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3518    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6865   -0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5592    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6898   -0.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    0.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044    1.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155    3.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    4.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    4.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254    3.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597    2.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    2.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    2.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407    3.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138    4.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102    5.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1466    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    6.0900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423    6.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    7.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981    6.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188    7.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1507    6.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230    6.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5324    5.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9661    4.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7201    5.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2003    4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0154    4.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205    3.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0408    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0257    2.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7953    2.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6291    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2957    1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    5.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    5.6902    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
  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  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
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 16 17  2  0  0  0  0
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 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  4  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  0  0  0  0
 30 49  1  0  0  0  0
 21 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
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    4.6795   -1.2919   -0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3424   -0.8244    1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8149   -0.2037    2.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -0.0847    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -0.6101   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -1.9873   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9865    0.4823   -0.9071 C   0  0  2  0  0  0  0  0  0  0  0  0
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 36 76  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
 33 72  1  0
 29 70  1  0
 29 71  1  0
 14 63  1  0
 14 64  1  0
 14 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 20 69  1  0
 11 62  1  0
 10 61  1  0
  8 59  1  1
  9 60  1  0
  6 55  1  1
  7 56  1  0
  7 57  1  0
  7 58  1  0
  5 54  1  6
  1 51  1  0
  1 52  1  0
  1 53  1  0
 47 91  1  1
 48 92  1  0
 48 93  1  0
 48 94  1  0
 45 89  1  1
 46 90  1  0
 43 85  1  6
 44 86  1  0
 44 87  1  0
 44 88  1  0
 41 83  1  1
 42 84  1  0
M  END


  Mrv1652309082214492D          

 50 53  0  0  0  0            999 V2000
    8.4641   -0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973   -0.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5761    0.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0580    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3518    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6865   -0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5592    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6898   -0.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    0.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044    1.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155    3.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    4.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    4.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254    3.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597    2.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    2.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    2.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407    3.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138    4.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102    5.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1466    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    6.0900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423    6.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    7.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981    6.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188    7.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1507    6.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230    6.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5324    5.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9661    4.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7201    5.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2003    4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0154    4.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205    3.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0408    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0257    2.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7953    2.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6291    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2957    1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    5.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    5.6902    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
  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  4  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  0  0  0  0
 30 49  1  0  0  0  0
 21 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0267898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C=CC=C(C)C(O)=NC2=C(N)C(=O)C3=C4C(=O)C(C)(OC4=C(C)C(O)=C3C2=O)OC=CC(O)C(C)C(OC(C)=O)C(C)C(O)C(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H44N2O12/c1-14-10-9-11-15(2)35(47)38-26-25(37)30(44)22-23(31(26)45)29(43)19(6)33-24(22)34(46)36(8,50-33)48-13-12-21(40)16(3)32(49-20(7)39)18(5)28(42)17(4)27(14)41/h9-14,16-18,21,27-28,32,40-43H,37H2,1-8H3,(H,38,47)

> <INCHI_KEY>
DKGDRGZLHOWDIK-UHFFFAOYSA-N

> <FORMULA>
C36H44N2O12

> <MOLECULAR_WEIGHT>
696.75

> <EXACT_MASS>
696.289424865

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.63904335483767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate

> <JCHEM_LOGP>
2.4090064573333323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.980786671075413

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.1466171343244325

> <JCHEM_PKA_STRONGEST_BASIC>
0.48104410144275783

> <JCHEM_POLAR_SURFACE_AREA>
235.49999999999997

> <JCHEM_REFRACTIVITY>
185.11249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      15.800  -0.903   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.321  -0.665   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      18.288  -1.863   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      17.875   0.772   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.908   1.971   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.590   1.166   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.215  -0.242   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.111   0.728   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.354  -0.792   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.572   0.682   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.072   1.031   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.697   1.733   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.600   2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.815   1.519   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.102   3.273   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.040   4.852   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.862   5.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.402   5.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.189   7.411   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.003   8.394   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.650   8.023   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.821   6.977   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.512   5.389   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.460   4.144   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.999   4.195   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.323   7.476   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.463   6.441   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.666   8.978   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      12.152   9.381   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       9.607  10.106   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      10.653  11.368   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      12.026  12.201   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.511  13.653   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.623  12.418   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.662  13.958   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.215  12.120   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.656  11.374   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.794  10.302   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.603   8.980   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.011   9.605   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.041   7.496   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      20.562   7.734   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      19.078   5.950   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.610   5.786   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.715   4.447   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      20.151   3.893   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.974   3.090   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.219   2.183   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.104   9.565   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.983  10.622   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   24                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   49                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   16   24                                                  
CONECT   24   23   13   25                                                  
CONECT   25   24                                                            
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   49                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    5   48                                                  
CONECT   48   47                                                            
CONECT   49   30   21   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
26-Amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1,.0,]triaconta-1(28),2,4,9,19,21,23,25-octaen-13-yl acetic acid	Generator

Chemical Formula

C₃₆H₄₄N₂O₁₂

Average Mass

696.7500 Da

Monoisotopic Mass

696.28942 Da

IUPAC Name

26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate

Traditional Name

26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate

CAS Registry Number

Not Available

SMILES

CC1C=CC=C(C)C(O)=NC2=C(N)C(=O)C3=C4C(=O)C(C)(OC4=C(C)C(O)=C3C2=O)OC=CC(O)C(C)C(OC(C)=O)C(C)C(O)C(C)C1O

InChI Identifier

InChI=1S/C36H44N2O12/c1-14-10-9-11-15(2)35(47)38-26-25(37)30(44)22-23(31(26)45)29(43)19(6)33-24(22)34(46)36(8,50-33)48-13-12-21(40)16(3)32(49-20(7)39)18(5)28(42)17(4)27(14)41/h9-14,16-18,21,27-28,32,40-43H,37H2,1-8H3,(H,38,47)

InChI Key

DKGDRGZLHOWDIK-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

Naphthofuran
Macrolactam
Naphthoquinone
Naphthalene
Coumaran
Benzofuran
Aryl alkyl ketone
Aryl ketone
Quinone
Ketal
Benzenoid
Vinylogous amide
Vinylogous acid
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Enamine
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	2.41	ChemAxon
pKa (Strongest Acidic)	5.15	ChemAxon
pKa (Strongest Basic)	0.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	235.5 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	185.11 m³·mol⁻¹	ChemAxon
Polarizability	69.64 Å³	ChemAxon
Number of Rings	4	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

162814980

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate (NP0267898)

MOL for NP0267898 (26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

3D MOL for NP0267898 (26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

3D SDF for NP0267898 (26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

3D-SDF for NP0267898 (26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

PDB for NP0267898 (26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

3D PDB for NP0267898 (26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

SMILES for NP0267898 (26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

INCHI for NP0267898 (26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

Structure for NP0267898 (26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

3D Structure for NP0267898 (26-amino-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)