NP-MRD: Showing NP-Card for 3,9,15-tribenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone (NP0194953)

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Record Information

Version

2.0

Created at

2022-09-04 12:43:21 UTC

Updated at

2022-09-04 12:43:21 UTC

NP-MRD ID

NP0194953

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,9,15-tribenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone

Description

3,9,15-Tribenzyl-17-hydroxy-4,10-dimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone 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. Based on a literature review very few articles have been published on 3,9,15-tribenzyl-17-hydroxy-4,10-dimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214432D          

 56 59  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 41100  1  0
M  END


  Mrv1652309042214432D          

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 43 44  2  0  0  0  0
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 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 45 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  4 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0194953

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N=C1O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H55N3O9/c1-27(2)36-39(48)45-33(24-30-18-12-9-13-19-30)42(51)55-37(28(3)4)40(49)47(8)35(26-32-22-16-11-17-23-32)44(53)56-38(29(5)6)41(50)46(7)34(43(52)54-36)25-31-20-14-10-15-21-31/h9-23,27-29,33-38H,24-26H2,1-8H3,(H,45,48)

> <INCHI_KEY>
CPKHOIZGUQVKAF-UHFFFAOYSA-N

> <FORMULA>
C44H55N3O9

> <MOLECULAR_WEIGHT>
769.936

> <EXACT_MASS>
769.393830363

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
82.16176109366356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,9,15-tribenzyl-17-hydroxy-4,10-dimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone

> <JCHEM_LOGP>
7.866788853333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.97790306854566

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5554662297525854

> <JCHEM_PKA_STRONGEST_BASIC>
0.2843134133733193

> <JCHEM_POLAR_SURFACE_AREA>
152.11

> <JCHEM_REFRACTIVITY>
209.09390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,9,15-tribenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -5.335   6.160   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -8.002  10.780   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.336  13.090   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.669   9.240   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0     -10.669   6.160   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   55                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    8   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   26   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   53                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
CONECT   53   45   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    4   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₅₅N₃O₉

Average Mass

769.9360 Da

Monoisotopic Mass

769.39383 Da

IUPAC Name

3,9,15-tribenzyl-17-hydroxy-4,10-dimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone

Traditional Name

3,9,15-tribenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone

CAS Registry Number

Not Available

SMILES

CC(C)C1OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N=C1O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C44H55N3O9/c1-27(2)36-39(48)45-33(24-30-18-12-9-13-19-30)42(51)55-37(28(3)4)40(49)47(8)35(26-32-22-16-11-17-23-32)44(53)56-38(29(5)6)41(50)46(7)34(43(52)54-36)25-31-20-14-10-15-21-31/h9-23,27-29,33-38H,24-26H2,1-8H3,(H,45,48)

InChI Key

CPKHOIZGUQVKAF-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

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
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	7.87	ChemAxon
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	152.11 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	209.09 m³·mol⁻¹	ChemAxon
Polarizability	82.16 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

58752661

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,9,15-tribenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone (NP0194953)

MOL for NP0194953 (3,9,15-tribenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

3D MOL for NP0194953 (3,9,15-tribenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

3D SDF for NP0194953 (3,9,15-tribenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

3D-SDF for NP0194953 (3,9,15-tribenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

PDB for NP0194953 (3,9,15-tribenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

3D PDB for NP0194953 (3,9,15-tribenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

SMILES for NP0194953 (3,9,15-tribenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

INCHI for NP0194953 (3,9,15-tribenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

Structure for NP0194953 (3,9,15-tribenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)

3D Structure for NP0194953 (3,9,15-tribenzyl-17-hydroxy-6,12,18-triisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-16-ene-2,5,8,11,14-pentone)