NP-MRD: Showing NP-Card for Antibiotic R 106XIII (NP0061645)

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Record Information

Version

2.0

Created at

2022-04-28 06:23:51 UTC

Updated at

2022-04-28 06:23:51 UTC

NP-MRD ID

NP0061645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic R 106XIII

Description

(3S,6S,9R,12S,15S,18S,21R,24S,29aR)-21,24-dibenzyl-3,15-bis[(2R)-butan-2-yl]-1,7,19-trihydroxy-12-[(R)-hydroxy(phenyl)methyl]-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,18-bis(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 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. Antibiotic R 106XIII is found in Aureobasidium pullulans R106. Based on a literature review very few articles have been published on (3S,6S,9R,12S,15S,18S,21R,24S,29aR)-21,24-dibenzyl-3,15-bis[(2R)-butan-2-yl]-1,7,19-trihydroxy-12-[(R)-hydroxy(phenyl)methyl]-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,18-bis(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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208232D          

 83 87  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282208232D          

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   10.3063    5.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9983    3.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7201    4.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4270    3.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4122    3.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6904    2.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9835    3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9108    1.7588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1790    0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6374    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525    2.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3502    2.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614   -0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179   -1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    2.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547    1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    1.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255    2.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    2.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    6.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0848    7.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481    5.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341    5.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4790    7.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    7.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206    7.9701    0.0000 C   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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
 30 32  1  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
  1 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 32 42  1  1  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 28 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  1  6  0  0  0
 25 54  1  0  0  0  0
 24 55  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 20 58  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 59 64  1  0  0  0  0
 17 65  1  0  0  0  0
 16 66  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 67 72  1  0  0  0  0
 13 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 12 75  1  0  0  0  0
  8 76  1  1  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 76 79  1  6  0  0  0
  5 80  1  0  0  0  0
  4 81  1  1  0  0  0
 81 82  1  0  0  0  0
 81 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](OC(=O)[C@H]([C@H](O)C2=CC=CC=C2)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O)[C@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C64H92N8O11/c1-15-41(9)50-62(80)69(12)51(39(5)6)57(75)65-46(35-38(3)4)60(78)71(14)53(54(73)45-31-24-19-25-32-45)64(82)83-55(42(10)16-2)63(81)70(13)52(40(7)8)58(76)66-47(36-43-27-20-17-21-28-43)59(77)68(11)49(37-44-29-22-18-23-30-44)61(79)72-34-26-33-48(72)56(74)67-50/h17-25,27-32,38-42,46-55,73H,15-16,26,33-37H2,1-14H3,(H,65,75)(H,66,76)(H,67,74)/t41-,42-,46-,47-,48-,49+,50+,51+,52+,53+,54-,55+/m1/s1

> <INCHI_KEY>
UQZXPAUXAAJBEV-VBGSHJESSA-N

> <FORMULA>
C64H92N8O11

> <MOLECULAR_WEIGHT>
1149.485

> <EXACT_MASS>
1148.688555814

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
125.72494854056856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9R,12S,15S,18S,21R,24S,29aR)-21,24-dibenzyl-3,15-bis[(2R)-butan-2-yl]-12-[(R)-hydroxy(phenyl)methyl]-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,18-bis(propan-2-yl)-octacosahydropyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
6.811070795999999

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.324454705255533

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.879467655954203

> <JCHEM_PKA_STRONGEST_BASIC>
-2.645876398841339

> <JCHEM_POLAR_SURFACE_AREA>
235.37999999999997

> <JCHEM_REFRACTIVITY>
314.92519999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9R,12S,15S,18S,21R,24S,29aR)-21,24-dibenzyl-3,15-bis[(2R)-butan-2-yl]-12-[(R)-hydroxy(phenyl)methyl]-6,18-diisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-tetradecahydro-2H-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0      14.607  10.508   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      14.106  11.965   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.117  13.126   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.595  12.260   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      11.584  11.098   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      10.264  11.892   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.292  13.432   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.917  11.146   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       8.889   9.606   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.368   9.366   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.399  10.564   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.815   7.929   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.784   6.731   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.529   5.931   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.376   4.920   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.273   4.113   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.785   3.819   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.757   2.279   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.410   1.533   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.076   1.485   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      11.424   2.231   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      12.392   1.033   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.840  -0.404   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.913   1.273   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      14.466   2.711   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      15.978   2.416   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.478   0.960   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.989   3.578   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.488   5.034   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.836   5.780   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      19.155   4.986   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.863   7.320   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      16.544   8.114   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      17.096   9.551   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      18.618   9.791   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.128  10.748   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.681  12.186   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.202  12.426   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.755  13.863   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.170  11.228   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.087   7.613   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.211   8.066   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      19.238   9.605   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      20.530   7.272   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.878   8.017   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.197   7.224   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.169   5.684   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.822   4.938   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.502   5.732   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.500   3.283   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.001   1.827   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.990   0.665   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.511   4.445   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.720   4.058   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.882   0.076   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.403   0.316   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.329  -1.361   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.049  -0.055   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.701  -0.801   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.674  -2.340   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.326  -3.086   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.007  -2.292   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.034  -0.753   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       7.382  -0.007   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.982   4.787   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.262   2.952   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.751   3.246   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.740   2.085   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.228   2.379   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       1.728   3.836   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.739   4.997   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       4.250   4.703   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.944   5.440   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       5.457   5.840   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.377   7.378   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       7.597  11.940   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       7.625  13.480   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       8.972  14.225   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       6.250  11.194   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      11.824   9.577   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      12.094  13.716   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      10.583  14.011   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      13.105  14.878   0.000  0.00  0.00           C+0
CONECT    1    2   36                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   81                                                  
CONECT    5    4    6   80                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   76                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   75                                                  
CONECT   13   12   14   73                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   66                                                  
CONECT   17   16   18   65                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   58                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   55                                                  
CONECT   25   24   26   54                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   50                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   42                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    1   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   33                                                            
CONECT   42   32   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   28   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54   25                                                            
CONECT   55   24   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   20   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   59                                                       
CONECT   65   17                                                            
CONECT   66   16   67                                                       
CONECT   67   66   68   72                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   67                                                       
CONECT   73   13   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   12                                                       
CONECT   76    8   77   79                                                  
CONECT   77   76   78                                                       
CONECT   78   77                                                            
CONECT   79   76                                                            
CONECT   80    5                                                            
CONECT   81    4   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₄H₉₂N₈O₁₁

Average Mass

1149.4850 Da

Monoisotopic Mass

1148.68856 Da

IUPAC Name

(3S,6S,9R,12S,15S,18S,21R,24S,29aR)-21,24-dibenzyl-3,15-bis[(2R)-butan-2-yl]-12-[(R)-hydroxy(phenyl)methyl]-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,18-bis(propan-2-yl)-octacosahydropyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

Traditional Name

(3S,6S,9R,12S,15S,18S,21R,24S,29aR)-21,24-dibenzyl-3,15-bis[(2R)-butan-2-yl]-12-[(R)-hydroxy(phenyl)methyl]-6,18-diisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-tetradecahydro-2H-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](OC(=O)[C@H]([C@H](O)C2=CC=CC=C2)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O)[C@H](C)CC

InChI Identifier

InChI=1S/C64H92N8O11/c1-15-41(9)50-62(80)69(12)51(39(5)6)57(75)65-46(35-38(3)4)60(78)71(14)53(54(73)45-31-24-19-25-32-45)64(82)83-55(42(10)16-2)63(81)70(13)52(40(7)8)58(76)66-47(36-43-27-20-17-21-28-43)59(77)68(11)49(37-44-29-22-18-23-30-44)61(79)72-34-26-33-48(72)56(74)67-50/h17-25,27-32,38-42,46-55,73H,15-16,26,33-37H2,1-14H3,(H,65,75)(H,66,76)(H,67,74)/t41-,42-,46-,47-,48-,49+,50+,51+,52+,53+,54-,55+/m1/s1

InChI Key

UQZXPAUXAAJBEV-VBGSHJESSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aureobasidium pullulans R106	Fungi	KNApSAcK

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
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	5.4	ALOGPS
logP	6.81	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	235.38 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	314.93 m³·mol⁻¹	ChemAxon
Polarizability	125.72 Å³	ChemAxon
Number of Rings	5	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

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

163084777

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic R 106XIII (NP0061645)

MOL for NP0061645 (Antibiotic R 106XIII)

3D MOL for NP0061645 (Antibiotic R 106XIII)

3D SDF for NP0061645 (Antibiotic R 106XIII)

3D-SDF for NP0061645 (Antibiotic R 106XIII)

PDB for NP0061645 (Antibiotic R 106XIII)

3D PDB for NP0061645 (Antibiotic R 106XIII)

SMILES for NP0061645 (Antibiotic R 106XIII)

INCHI for NP0061645 (Antibiotic R 106XIII)

Structure for NP0061645 (Antibiotic R 106XIII)

3D Structure for NP0061645 (Antibiotic R 106XIII)