NP-MRD: Showing NP-Card for 21,24-dibenzyl-1,7,19-trihydroxy-6,12,18-triisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone (NP0225744)

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Record Information

Version

2.0

Created at

2022-09-06 04:33:44 UTC

Updated at

2022-09-06 04:33:45 UTC

NP-MRD ID

NP0225744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

21,24-dibenzyl-1,7,19-trihydroxy-6,12,18-triisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone

Description

Aureobasidin G belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. 21,24-dibenzyl-1,7,19-trihydroxy-6,12,18-triisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone is found in Aureobasidium pullulans. Based on a literature review very few articles have been published on Aureobasidin G.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062206332D          

 78 81  0  0  0  0            999 V2000
    1.4719    3.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989    0.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    1.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960   -0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  6  5  1  4  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 36 37  2  0  0  0  0
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 39 40  1  0  0  0  0
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 75 76  1  0  0  0  0
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  5 77  1  0  0  0  0
 77 78  2  0  0  0  0
M  END


  Mrv1652309062206332D          

 78 81  0  0  0  0            999 V2000
    1.4719    3.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989    0.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    1.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960   -0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628   -1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2404   -1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -1.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -2.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -2.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   -1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -2.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4902    0.0268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7951    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    0.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049    2.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164    1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    1.3215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2082    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7569    2.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    3.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    3.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    1.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    2.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 36 28  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 55 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 68 63  1  4  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 71 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
  5 77  1  0  0  0  0
 77 78  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0225744

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N=C(O)C(C(C)C)N(C)C(=O)C(N=C(O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC2=CC=CC=C2)N=C(O)C(C(C)C)N(C)C1=O)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C60H92N8O10/c1-17-39(11)47-58(75)65(14)48(36(5)6)53(70)61-43(32-35(3)4)56(73)67(16)50(38(9)10)60(77)78-51(40(12)18-2)59(76)66(15)49(37(7)8)54(71)62-44(33-41-26-21-19-22-27-41)55(72)64(13)46(34-42-28-23-20-24-29-42)57(74)68-31-25-30-45(68)52(69)63-47/h19-24,26-29,35-40,43-51H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)

> <INCHI_KEY>
AWEWXWTYLIFPQT-UHFFFAOYSA-N

> <FORMULA>
C60H92N8O10

> <MOLECULAR_WEIGHT>
1085.442

> <EXACT_MASS>
1084.693641194

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
119.94126849371555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21,24-dibenzyl-3,15-bis(butan-2-yl)-1,7,19-trihydroxy-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,12,18-tris(propan-2-yl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,17H,18H,21H,22H,23H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone

> <JCHEM_LOGP>
9.42004817766667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.553726586368333

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.064301069525466

> <JCHEM_PKA_STRONGEST_BASIC>
1.6933326973745297

> <JCHEM_POLAR_SURFACE_AREA>
225.61999999999998

> <JCHEM_REFRACTIVITY>
299.6594000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
21,24-dibenzyl-1,7,19-trihydroxy-6,12,18-triisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3,15-bis(sec-butyl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       2.748   6.248   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.392   5.518   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.346   3.979   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.009   3.248   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.657   3.170   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.611   1.630   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.087   1.408   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.133   2.616   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.518  -0.023   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.926  -0.558   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.864  -2.097   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.791  -2.913   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.473  -1.232   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.449  -2.382   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.955  -3.016   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.933  -3.844   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.092  -4.994   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.600  -4.682   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.624  -5.832   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.132  -5.520   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.616  -4.058   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.592  -2.908   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.084  -3.220   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.441  -4.156   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.649  -3.201   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.395  -5.695   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.039  -6.425   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.706  -6.504   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.660  -8.043   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.304  -8.774   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.259 -10.313   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.903 -11.043   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.407 -10.234   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.362  -8.695   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.994  -7.965   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       5.061  -5.774   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       6.016  -6.982   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.447  -8.413   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.540  -6.760   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.495  -7.968   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.018  -7.745   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.925  -9.399   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       8.109  -5.329   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       7.379  -3.973   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.617  -5.641   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.101  -7.103   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.641  -4.491   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.149  -4.803   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.174  -3.653   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.633  -6.265   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.609  -7.415   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.158  -3.029   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.513  -2.298   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      12.824  -3.107   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.559  -0.759   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.915  -0.029   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.960   1.511   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.225  -0.838   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      10.248   0.050   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       8.786  -0.434   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.818   1.481   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      12.341   1.704   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       9.863   2.689   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.432   4.120   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.956   4.343   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.525   5.774   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.911   3.135   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0       8.339   2.467   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0       7.855   3.929   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       8.880   5.079   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       6.347   4.241   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       5.863   5.703   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.355   6.015   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.888   6.853   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0       5.323   3.091   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0       5.546   1.567   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       4.013   3.900   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       4.058   5.439   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   77                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   28   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   47   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   59                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   55   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   63   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   75                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   71   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75    5   78                                                  
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₉₂N₈O₁₀

Average Mass

1085.4420 Da

Monoisotopic Mass

1084.69364 Da

IUPAC Name

21,24-dibenzyl-3,15-bis(butan-2-yl)-1,7,19-trihydroxy-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,12,18-tris(propan-2-yl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,17H,18H,21H,22H,23H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone

Traditional Name

21,24-dibenzyl-1,7,19-trihydroxy-6,12,18-triisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3,15-bis(sec-butyl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone

CAS Registry Number

Not Available

SMILES

CCC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N=C(O)C(C(C)C)N(C)C(=O)C(N=C(O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC2=CC=CC=C2)N=C(O)C(C(C)C)N(C)C1=O)C(C)CC

InChI Identifier

InChI=1S/C60H92N8O10/c1-17-39(11)47-58(75)65(14)48(36(5)6)53(70)61-43(32-35(3)4)56(73)67(16)50(38(9)10)60(77)78-51(40(12)18-2)59(76)66(15)49(37(7)8)54(71)62-44(33-41-26-21-19-22-27-41)55(72)64(13)46(34-42-28-23-20-24-29-42)57(74)68-31-25-30-45(68)52(69)63-47/h19-24,26-29,35-40,43-51H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)

InChI Key

AWEWXWTYLIFPQT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aureobasidium pullulans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	9.42	ChemAxon
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	1.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	225.62 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	299.66 m³·mol⁻¹	ChemAxon
Polarizability	119.94 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017140

Chemspider ID

2338072

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3080245

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 21,24-dibenzyl-1,7,19-trihydroxy-6,12,18-triisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone (NP0225744)

MOL for NP0225744 (21,24-dibenzyl-1,7,19-trihydroxy-6,12,18-triisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone)

3D MOL for NP0225744 (21,24-dibenzyl-1,7,19-trihydroxy-6,12,18-triisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone)

3D SDF for NP0225744 (21,24-dibenzyl-1,7,19-trihydroxy-6,12,18-triisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone)

3D-SDF for NP0225744 (21,24-dibenzyl-1,7,19-trihydroxy-6,12,18-triisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone)

PDB for NP0225744 (21,24-dibenzyl-1,7,19-trihydroxy-6,12,18-triisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone)

3D PDB for NP0225744 (21,24-dibenzyl-1,7,19-trihydroxy-6,12,18-triisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone)

SMILES for NP0225744 (21,24-dibenzyl-1,7,19-trihydroxy-6,12,18-triisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone)

INCHI for NP0225744 (21,24-dibenzyl-1,7,19-trihydroxy-6,12,18-triisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone)

Structure for NP0225744 (21,24-dibenzyl-1,7,19-trihydroxy-6,12,18-triisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone)

3D Structure for NP0225744 (21,24-dibenzyl-1,7,19-trihydroxy-6,12,18-triisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone)