NP-MRD: Showing NP-Card for (9s,10s,11s,14s,20s,21s)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone (NP0271172)

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Record Information

Version

2.0

Created at

2022-09-08 17:22:43 UTC

Updated at

2022-09-08 17:22:43 UTC

NP-MRD ID

NP0271172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9s,10s,11s,14s,20s,21s)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

Description

Naphthomycin L 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 Naphthomycin L.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082219222D          

 51 53  0  0  1  0            999 V2000
   15.8739    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0946    1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7314    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2200    0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5708   -0.0214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0237   -0.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8291   -0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0190   -0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1868   -0.6427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1292   -1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3637   -0.4948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1308   -1.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5889   -0.1721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1883   -0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9049    0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634    0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6601    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0465    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065    2.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053    2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6192    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    2.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900    3.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7827    3.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    2.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    4.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8370    4.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4857    4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9786    5.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003    6.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051    6.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134    6.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9720    7.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1240    6.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9738    6.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7876    6.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5437    6.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2094    5.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7369    5.1759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4377    5.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0969    4.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8767    4.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2807    3.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2821    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1021    2.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6548    4.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    5.3510    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  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  3  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  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  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 41 42  2  3  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  2  0  0  0  0
 32 50  1  0  0  0  0
 26 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
   -6.3461   -2.6278   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842   -2.1771    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 93  1  0
 44 94  1  0
 44 95  1  0
 43 92  1  6
 42 91  1  0
 41 90  1  0
 40 89  1  0
 39 88  1  0
 38 87  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 33 83  1  0
 31 81  1  0
 31 82  1  0
 25 80  1  0
 24 77  1  0
 24 78  1  0
 24 79  1  0
 22 76  1  0
 17 73  1  0
 17 74  1  0
 17 75  1  0
 15 72  1  0
 13 68  1  1
 14 69  1  0
 14 70  1  0
 14 71  1  0
 11 66  1  1
 12 67  1  0
  9 62  1  6
 10 63  1  0
 10 64  1  0
 10 65  1  0
  8 61  1  0
  7 60  1  0
  5 58  1  6
  6 59  1  0
  4 56  1  0
  4 57  1  0
  3 55  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 47 98  1  0
 47 99  1  0
 45 96  1  1
 46 97  1  0
M  END


  Mrv1652309082219222D          

 51 53  0  0  1  0            999 V2000
   15.8739    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0946    1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7314    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2200    0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5708   -0.0214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0237   -0.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8291   -0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0190   -0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1868   -0.6427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1292   -1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3637   -0.4948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1308   -1.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5889   -0.1721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1883   -0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9049    0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634    0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6601    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0465    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065    2.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053    2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6192    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    2.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900    3.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7827    3.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    2.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    4.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8370    4.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4857    4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9786    5.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003    6.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051    6.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134    6.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9720    7.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1240    6.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9738    6.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7876    6.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5437    6.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2094    5.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7369    5.1759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4377    5.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0969    4.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8767    4.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2807    3.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2821    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1021    2.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6548    4.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    5.3510    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  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  3  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  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  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 41 42  2  3  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  2  0  0  0  0
 32 50  1  0  0  0  0
 26 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0271172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C=CC=CC=C(C)C(=O)NC2=C(N)C(=O)C3=C(C=C(C)C(O)=C3C(=O)C(C)=C[C@H](C)[C@@H](O)[C@@H](C)C=C[C@@H](O)CC=C(C)C(=O)C[C@@H]1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H48N2O9/c1-20-11-9-8-10-12-23(4)40(51)42-34-33(41)39(50)31-28(38(34)49)18-26(7)37(48)32(31)36(47)25(6)17-24(5)35(46)22(3)14-16-27(43)15-13-21(2)30(45)19-29(20)44/h8-14,16-18,20,22,24,27,29,35,43-44,46,48H,15,19,41H2,1-7H3,(H,42,51)/t20-,22-,24-,27-,29-,35-/m0/s1

> <INCHI_KEY>
JUWFHSXVGJIUPA-RRJKCPLYSA-N

> <FORMULA>
C40H48N2O9

> <MOLECULAR_WEIGHT>
700.829

> <EXACT_MASS>
700.335981134

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.59436643765974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S,10S,11S,14S,20S,21S)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

> <JCHEM_LOGP>
4.075721111333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.583185132809522

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.455069578877154

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7501305845764245

> <JCHEM_POLAR_SURFACE_AREA>
204.32

> <JCHEM_REFRACTIVITY>
204.4280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9S,10S,11S,14S,20S,21S)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

> <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      29.631   3.099   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.177   3.604   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.499   2.185   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.544   0.961   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.332  -0.040   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      26.178  -1.327   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      23.948  -0.746   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.435  -1.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.882  -1.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.774  -2.736   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.346  -0.924   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.911  -2.401   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.899  -0.321   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.151  -1.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.622   0.589   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.612   1.761   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.299   0.956   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.020   3.207   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.439   3.806   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.383   4.671   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.842   4.366   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.356   2.904   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.809   5.511   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.303   5.190   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.285   6.978   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.795   7.357   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.862   6.204   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.394   6.583   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.449   5.460   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.854   8.041   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      18.362   8.353   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      15.840   9.212   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      16.760  10.517   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      17.921  11.556   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.996  12.788   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      19.252  12.385   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.614  13.787   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.765  12.847   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.351  12.895   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.870  12.563   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.282  11.895   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.524  10.907   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.509   9.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.817  10.474   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.181   8.245   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      29.637   8.748   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      28.524   6.726   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.527   5.151   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      30.057   4.982   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.289   8.851   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.251   9.989   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   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                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   50                                                  
CONECT   27   26   20   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   50                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47    2   49                                                  
CONECT   49   48                                                            
CONECT   50   32   26   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₈N₂O₉

Average Mass

700.8290 Da

Monoisotopic Mass

700.33598 Da

IUPAC Name

(9S,10S,11S,14S,20S,21S)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

Traditional Name

(9S,10S,11S,14S,20S,21S)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

CAS Registry Number

Not Available

SMILES

C[C@H]1C=CC=CC=C(C)C(=O)NC2=C(N)C(=O)C3=C(C=C(C)C(O)=C3C(=O)C(C)=C[C@H](C)[C@@H](O)[C@@H](C)C=C[C@@H](O)CC=C(C)C(=O)C[C@@H]1O)C2=O

InChI Identifier

InChI=1S/C40H48N2O9/c1-20-11-9-8-10-12-23(4)40(51)42-34-33(41)39(50)31-28(38(34)49)18-26(7)37(48)32(31)36(47)25(6)17-24(5)35(46)22(3)14-16-27(43)15-13-21(2)30(45)19-29(20)44/h8-14,16-18,20,22,24,27,29,35,43-44,46,48H,15,19,41H2,1-7H3,(H,42,51)/t20-,22-,24-,27-,29-,35-/m0/s1

InChI Key

JUWFHSXVGJIUPA-RRJKCPLYSA-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
Quinone
Aryl ketone
Benzenoid
Vinylogous acid
Vinylogous amide
Amino acid or derivatives
Carboxamide group
Ketone
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Cyclic ketone
Organoheterocyclic compound
Polyol
Azacycle
Carboxylic acid derivative
Enamine
Primary amine
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Alcohol
Organopnictogen compound
Organic oxide
Carbonyl group
Amine
Organonitrogen compound
Hydrocarbon derivative
Organooxygen 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	4.08	ChemAxon
pKa (Strongest Acidic)	5.46	ChemAxon
pKa (Strongest Basic)	-0.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	204.32 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	204.43 m³·mol⁻¹	ChemAxon
Polarizability	74.59 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

139584546

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9s,10s,11s,14s,20s,21s)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone (NP0271172)

MOL for NP0271172 ((9s,10s,11s,14s,20s,21s)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone)

3D MOL for NP0271172 ((9s,10s,11s,14s,20s,21s)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone)

3D SDF for NP0271172 ((9s,10s,11s,14s,20s,21s)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone)

3D-SDF for NP0271172 ((9s,10s,11s,14s,20s,21s)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone)

PDB for NP0271172 ((9s,10s,11s,14s,20s,21s)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone)

3D PDB for NP0271172 ((9s,10s,11s,14s,20s,21s)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone)

SMILES for NP0271172 ((9s,10s,11s,14s,20s,21s)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone)

INCHI for NP0271172 ((9s,10s,11s,14s,20s,21s)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone)

Structure for NP0271172 ((9s,10s,11s,14s,20s,21s)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone)

3D Structure for NP0271172 ((9s,10s,11s,14s,20s,21s)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone)