NP-MRD: Showing NP-Card for 12,21,24-tribenzyl-1,7,19-trihydroxy-6,18-diisopropyl-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 (NP0276337)

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Record Information

Version

2.0

Created at

2022-09-09 00:24:10 UTC

Updated at

2022-09-09 00:24:10 UTC

NP-MRD ID

NP0276337

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,21,24-tribenzyl-1,7,19-trihydroxy-6,18-diisopropyl-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

12,21,24-Tribenzyl-3,15-bis(butan-2-yl)-1,7,19-trihydroxy-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. 12,21,24-tribenzyl-1,7,19-trihydroxy-6,18-diisopropyl-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 12,21,24-tribenzyl-3,15-bis(butan-2-yl)-1,7,19-trihydroxy-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


  Mrv1652309092202242D          

 82 86  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
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M  END

     RDKit          3D

174178  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309092202242D          

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    0.5325   -4.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -3.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -4.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -3.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506   -4.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -4.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457   -5.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441   -2.8546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520   -3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112   -3.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7007   -2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086   -2.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573   -1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7678   -3.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191   -3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415   -1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8699   -1.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922   -0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6205   -0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3469   -0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0488   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0245   -1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2982   -1.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962   -1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    0.0268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 57 58  2  0  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
 57 62  1  0  0  0  0
 55 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 72 67  1  4  0  0  0
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 75 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
  5 81  1  0  0  0  0
 81 82  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0276337

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1OC(=O)C(CC2=CC=CC=C2)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/C64H92N8O10/c1-15-42(9)52-62(79)70(13)53(40(5)6)57(74)65-47(35-39(3)4)59(76)69(12)51(38-46-31-24-19-25-32-46)64(81)82-55(43(10)16-2)63(80)71(14)54(41(7)8)58(75)66-48(36-44-27-20-17-21-28-44)60(77)68(11)50(37-45-29-22-18-23-30-45)61(78)72-34-26-33-49(72)56(73)67-52/h17-25,27-32,39-43,47-55H,15-16,26,33-38H2,1-14H3,(H,65,74)(H,66,75)(H,67,73)

> <INCHI_KEY>
SLCLWNQARUMWCS-UHFFFAOYSA-N

> <FORMULA>
C64H92N8O10

> <MOLECULAR_WEIGHT>
1133.486

> <EXACT_MASS>
1132.693641194

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
174

> <JCHEM_AVERAGE_POLARIZABILITY>
124.4726647926982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,21,24-tribenzyl-3,15-bis(butan-2-yl)-1,7,19-trihydroxy-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

> <JCHEM_LOGP>
10.188879324000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.546739450705537

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.060349009668776

> <JCHEM_PKA_STRONGEST_BASIC>
1.703524542862026

> <JCHEM_POLAR_SURFACE_AREA>
225.61999999999998

> <JCHEM_REFRACTIVITY>
315.28279999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
12,21,24-tribenzyl-1,7,19-trihydroxy-6,18-diisopropyl-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                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-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      14.225  -0.838   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.581  -0.107   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.891  -0.916   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.846  -2.456   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.490  -3.186   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.180  -2.377   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      10.248   0.050   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       8.786  -0.434   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.818   1.481   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      12.341   1.704   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       9.863   2.689   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      10.432   4.120   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      11.956   4.343   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      12.525   5.774   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.911   3.135   0.000  0.00  0.00           C+0
HETATM   72  N   UNK     0       8.339   2.467   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0       7.855   3.929   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       8.880   5.079   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       6.347   4.241   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.863   5.703   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       4.355   6.015   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       6.888   6.853   0.000  0.00  0.00           C+0
HETATM   79  N   UNK     0       5.323   3.091   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0       5.546   1.567   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       4.013   3.900   0.000  0.00  0.00           C+0
HETATM   82  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   81                                                  
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   63                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   57                                                       
CONECT   63   55   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   72                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   67   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   79                                                  
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   75   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79    5   82                                                  
CONECT   82   81                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₄H₉₂N₈O₁₀

Average Mass

1133.4860 Da

Monoisotopic Mass

1132.69364 Da

IUPAC Name

12,21,24-tribenzyl-3,15-bis(butan-2-yl)-1,7,19-trihydroxy-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

Traditional Name

12,21,24-tribenzyl-1,7,19-trihydroxy-6,18-diisopropyl-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(CC2=CC=CC=C2)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/C64H92N8O10/c1-15-42(9)52-62(79)70(13)53(40(5)6)57(74)65-47(35-39(3)4)59(76)69(12)51(38-46-31-24-19-25-32-46)64(81)82-55(43(10)16-2)63(80)71(14)54(41(7)8)58(75)66-48(36-44-27-20-17-21-28-44)60(77)68(11)50(37-45-29-22-18-23-30-45)61(78)72-34-26-33-49(72)56(73)67-52/h17-25,27-32,39-43,47-55H,15-16,26,33-38H2,1-14H3,(H,65,74)(H,66,75)(H,67,73)

InChI Key

SLCLWNQARUMWCS-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

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	10.19	ChemAxon
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	1.7	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	14	ChemAxon
Refractivity	315.28 m³·mol⁻¹	ChemAxon
Polarizability	124.47 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

8526720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10351268

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12,21,24-tribenzyl-1,7,19-trihydroxy-6,18-diisopropyl-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 (NP0276337)

MOL for NP0276337 (12,21,24-tribenzyl-1,7,19-trihydroxy-6,18-diisopropyl-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 NP0276337 (12,21,24-tribenzyl-1,7,19-trihydroxy-6,18-diisopropyl-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 NP0276337 (12,21,24-tribenzyl-1,7,19-trihydroxy-6,18-diisopropyl-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 NP0276337 (12,21,24-tribenzyl-1,7,19-trihydroxy-6,18-diisopropyl-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 NP0276337 (12,21,24-tribenzyl-1,7,19-trihydroxy-6,18-diisopropyl-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 NP0276337 (12,21,24-tribenzyl-1,7,19-trihydroxy-6,18-diisopropyl-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 NP0276337 (12,21,24-tribenzyl-1,7,19-trihydroxy-6,18-diisopropyl-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 NP0276337 (12,21,24-tribenzyl-1,7,19-trihydroxy-6,18-diisopropyl-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 NP0276337 (12,21,24-tribenzyl-1,7,19-trihydroxy-6,18-diisopropyl-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 NP0276337 (12,21,24-tribenzyl-1,7,19-trihydroxy-6,18-diisopropyl-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)