NP-MRD: Showing NP-Card for (3s,9s,13s,16s,21as)-3,16-dibenzyl-4,11-dihydroxy-13-isopropyl-2,10,10,15-tetramethyl-9-propyl-3h,6h,9h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone (NP0282562)

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Record Information

Version

1.0

Created at

2022-09-09 09:26:37 UTC

Updated at

2022-09-09 09:26:37 UTC

NP-MRD ID

NP0282562

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,9s,13s,16s,21as)-3,16-dibenzyl-4,11-dihydroxy-13-isopropyl-2,10,10,15-tetramethyl-9-propyl-3h,6h,9h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone

Description

(3S,9S,13S,16S,21aS)-3,16-dibenzyl-4,11-dihydroxy-2,10,10,15-tetramethyl-13-(propan-2-yl)-9-propyl-1H,2H,3H,6H,7H,9H,10H,13H,14H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone 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. It was first documented in 2022 (PMID: 36113990). Based on a literature review a significant number of articles have been published on (3S,9S,13S,16S,21aS)-3,16-dibenzyl-4,11-dihydroxy-2,10,10,15-tetramethyl-13-(propan-2-yl)-9-propyl-1H,2H,3H,6H,7H,9H,10H,13H,14H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone (PMID: 36113989) (PMID: 36113988) (PMID: 36113987) (PMID: 36113986).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211262D          

 52 55  0  0  1  0            999 V2000
   13.0633   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3052   -0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7430    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390    0.2455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3848   -0.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624   -1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719   -1.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0937   -0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2362   -1.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5977   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308    0.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8260   -0.8393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6928   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3313   -2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030   -1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7415   -2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6083   -3.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8667    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 10  2  0  0  0  0
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 24 28  1  6  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 48 50  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

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   -1.3267    0.8526    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -0.6358   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   -2.8411   -2.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -1.6809   -3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201   -1.1569   -2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677   -3.7216   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095   -2.1838   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   -3.3605    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 29 30  2  0
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  1 53  1  0
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  4 60  1  6
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 21 73  1  0
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 26 78  1  0
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 27 80  1  0
 27 81  1  0
 31 82  1  6
 32 83  1  0
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 34 85  1  0
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 37 88  1  0
 38 89  1  0
 40 90  1  0
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 43 93  1  6
 49101  1  0
 51102  1  0
 51103  1  0
 51104  1  0
 52105  1  0
 52106  1  0
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 44 94  1  0
 45 95  1  0
 45 96  1  0
 45 97  1  0
 46 98  1  0
 46 99  1  0
 46100  1  0
M  END


  Mrv1652309092211262D          

 52 55  0  0  1  0            999 V2000
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   13.3052   -0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7430    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390    0.2455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3848   -0.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624   -1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719   -1.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0937   -0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2362   -1.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5977   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308    0.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8260   -0.8393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6928   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3313   -2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030   -1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7415   -2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6083   -3.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8367   -3.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981   -2.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875   -0.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158   -0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826   -1.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7773   -0.0862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9618   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9104    0.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6821    1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    0.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8153    1.8339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1768    2.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714    3.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046    4.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    4.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148    4.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5870    2.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    2.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2255    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0923    0.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9972    1.8950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1303    2.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4918    3.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6357    1.3726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4074    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5405    2.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0459    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5799    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8667    1.0592    0.0000 C   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
  4  3  1  1  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
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  4  0  0  0
 48 50  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282562

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H55N5O7/c1-8-16-32-40(4,5)39(51)42-34(26(2)3)38(50)44(7)31(24-28-19-13-10-14-20-28)37(49)45-22-15-21-29(45)36(48)43(6)30(23-27-17-11-9-12-18-27)35(47)41-25-33(46)52-32/h9-14,17-20,26,29-32,34H,8,15-16,21-25H2,1-7H3,(H,41,47)(H,42,51)/t29-,30-,31-,32-,34-/m0/s1

> <INCHI_KEY>
HGABVVDKSKHSGK-JOBLXHLTSA-N

> <FORMULA>
C40H55N5O7

> <MOLECULAR_WEIGHT>
717.908

> <EXACT_MASS>
717.410149131

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
76.44227682475122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,13S,16S,21aS)-3,16-dibenzyl-4,11-dihydroxy-2,10,10,15-tetramethyl-13-(propan-2-yl)-9-propyl-1H,2H,3H,6H,7H,9H,10H,13H,14H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone

> <JCHEM_LOGP>
5.651571456333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.096360526120392

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.345310242365591

> <JCHEM_PKA_STRONGEST_BASIC>
1.6819855374007444

> <JCHEM_POLAR_SURFACE_AREA>
152.40999999999997

> <JCHEM_REFRACTIVITY>
196.9250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,13S,16S,21aS)-3,16-dibenzyl-4,11-dihydroxy-13-isopropyl-2,10,10,15-tetramethyl-9-propyl-3H,6H,9H,13H,16H,19H,20H,21H,21aH-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone

> <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      24.385  -1.796   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.836  -0.324   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.787   0.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.286   0.458   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      23.118  -0.838   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      22.143  -2.029   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      22.534  -3.519   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      20.708  -1.470   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      19.108  -1.997   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      17.916  -1.022   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.164   0.498   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.475  -1.567   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.227  -3.087   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.418  -4.062   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.859  -3.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.051  -4.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.802  -6.012   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.362  -6.557   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.170  -5.582   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      15.283  -0.592   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      15.532   0.928   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.843  -1.136   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.594  -2.656   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.651  -0.161   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.129  -0.394   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.436   0.981   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.531   2.065   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      12.899   1.359   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      14.340   1.903   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.877   1.815   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.589   3.423   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.397   4.398   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.645   5.918   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.453   6.893   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.702   8.413   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.142   8.958   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.334   7.983   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.086   6.463   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      16.029   3.968   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      16.278   5.488   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.221   2.993   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.972   1.473   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.661   3.537   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.910   5.057   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.350   5.602   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.718   6.032   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      19.853   2.562   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      21.294   3.107   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      21.542   4.627   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      22.486   2.132   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.482   3.305   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.018   1.977   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   12   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   31   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   43   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    4   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₅N₅O₇

Average Mass

717.9080 Da

Monoisotopic Mass

717.41015 Da

IUPAC Name

(3S,13S,16S,21aS)-3,16-dibenzyl-4,11-dihydroxy-2,10,10,15-tetramethyl-13-(propan-2-yl)-9-propyl-1H,2H,3H,6H,7H,9H,10H,13H,14H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone

Traditional Name

(3S,13S,16S,21aS)-3,16-dibenzyl-4,11-dihydroxy-13-isopropyl-2,10,10,15-tetramethyl-9-propyl-3H,6H,9H,13H,16H,19H,20H,21H,21aH-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H55N5O7/c1-8-16-32-40(4,5)39(51)42-34(26(2)3)38(50)44(7)31(24-28-19-13-10-14-20-28)37(49)45-22-15-21-29(45)36(48)43(6)30(23-27-17-11-9-12-18-27)35(47)41-25-33(46)52-32/h9-14,17-20,26,29-32,34H,8,15-16,21-25H2,1-7H3,(H,41,47)(H,42,51)/t29-,30-,31-,32-,34-/m0/s1

InChI Key

HGABVVDKSKHSGK-JOBLXHLTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 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
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.65	ChemAxon
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	1.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	152.41 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	196.92 m³·mol⁻¹	ChemAxon
Polarizability	76.44 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

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

162972287

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Concha-Miranda M, Tang W, Hartmann K, Brecht M: Large-scale mapping of vocalization-related activity in the functionally diverse nuclei in rat posterior brainstem. J Neurosci. 2022 Sep 16. pii: JNEUROSCI.0813-22.2022. doi: 10.1523/JNEUROSCI.0813-22.2022. [PubMed:36113990 ]
Kausto J, Gluschkoff K, Turunen J, Selinheimo S, Peutere L, Vaananen A: Psychotherapy and change in mental health-related work disability: a prospective Finnish population-level register-based study with a quasi-experimental design. J Epidemiol Community Health. 2022 Sep 16. pii: jech-2022-218941. doi: 10.1136/jech-2022-218941. [PubMed:36113989 ]
Meulemans L, Baert Desurmont S, Waill MC, Castelain G, Killian A, Hauchard J, Frebourg T, Coulet F, Martins A, Muleris M, Gaildrat P: Comprehensive RNA and protein functional assessments contribute to the clinical interpretation of MSH2 variants causing in-frame splicing alterations. J Med Genet. 2022 Sep 16. pii: jmg-2022-108576. doi: 10.1136/jmg-2022-108576. [PubMed:36113988 ]
Otsuji S, Nishio Y, Tsujita M, Rio M, Huber C, Anton-Plagaro C, Mizuno S, Kawano Y, Miyatake S, Simon M, van Binsbergen E, van Jaarsveld RH, Matsumoto N, Cormier-Daire V, J Cullen P, Saitoh S, Kato K: Clinical diversity and molecular mechanism of VPS35L-associated Ritscher-Schinzel syndrome. J Med Genet. 2022 Sep 16. pii: jmg-2022-108602. doi: 10.1136/jmg-2022-108602. [PubMed:36113987 ]
Crul M, Breukels O: Safe handling of cytostatic drugs: recommendations from independent science. Eur J Hosp Pharm. 2022 Sep 16. pii: ejhpharm-2022-003469. doi: 10.1136/ejhpharm-2022-003469. [PubMed:36113986 ]
LOTUS database [Link]

Showing NP-Card for (3s,9s,13s,16s,21as)-3,16-dibenzyl-4,11-dihydroxy-13-isopropyl-2,10,10,15-tetramethyl-9-propyl-3h,6h,9h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone (NP0282562)

MOL for NP0282562 ((3s,9s,13s,16s,21as)-3,16-dibenzyl-4,11-dihydroxy-13-isopropyl-2,10,10,15-tetramethyl-9-propyl-3h,6h,9h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone)

3D MOL for NP0282562 ((3s,9s,13s,16s,21as)-3,16-dibenzyl-4,11-dihydroxy-13-isopropyl-2,10,10,15-tetramethyl-9-propyl-3h,6h,9h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone)

3D SDF for NP0282562 ((3s,9s,13s,16s,21as)-3,16-dibenzyl-4,11-dihydroxy-13-isopropyl-2,10,10,15-tetramethyl-9-propyl-3h,6h,9h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone)

3D-SDF for NP0282562 ((3s,9s,13s,16s,21as)-3,16-dibenzyl-4,11-dihydroxy-13-isopropyl-2,10,10,15-tetramethyl-9-propyl-3h,6h,9h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone)

PDB for NP0282562 ((3s,9s,13s,16s,21as)-3,16-dibenzyl-4,11-dihydroxy-13-isopropyl-2,10,10,15-tetramethyl-9-propyl-3h,6h,9h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone)

3D PDB for NP0282562 ((3s,9s,13s,16s,21as)-3,16-dibenzyl-4,11-dihydroxy-13-isopropyl-2,10,10,15-tetramethyl-9-propyl-3h,6h,9h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone)

SMILES for NP0282562 ((3s,9s,13s,16s,21as)-3,16-dibenzyl-4,11-dihydroxy-13-isopropyl-2,10,10,15-tetramethyl-9-propyl-3h,6h,9h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone)

INCHI for NP0282562 ((3s,9s,13s,16s,21as)-3,16-dibenzyl-4,11-dihydroxy-13-isopropyl-2,10,10,15-tetramethyl-9-propyl-3h,6h,9h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone)

Structure for NP0282562 ((3s,9s,13s,16s,21as)-3,16-dibenzyl-4,11-dihydroxy-13-isopropyl-2,10,10,15-tetramethyl-9-propyl-3h,6h,9h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone)

3D Structure for NP0282562 ((3s,9s,13s,16s,21as)-3,16-dibenzyl-4,11-dihydroxy-13-isopropyl-2,10,10,15-tetramethyl-9-propyl-3h,6h,9h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-i]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,7,14,17-tetrone)