NP-MRD: Showing NP-Card for methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0³,¹².0⁵,¹⁰.0¹⁶,²¹.0²²,²⁵]pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate (NP0216931)

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Record Information

Version

2.0

Created at

2022-09-05 17:05:41 UTC

Updated at

2022-09-05 17:05:41 UTC

NP-MRD ID

NP0216931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0³,¹².0⁵,¹⁰.0¹⁶,²¹.0²²,²⁵]pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate

Description

Methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0³,¹².0⁵,¹⁰.0¹⁶,²¹.0²²,²⁵]Pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0³,¹².0⁵,¹⁰.0¹⁶,²¹.0²²,²⁵]Pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052219052D          

 36 42  0  0  0  0            999 V2000
    3.8972   -3.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035   -3.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579   -3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642   -3.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061   -2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -2.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -2.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2127    0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7620    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1703   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7186   -0.7225    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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  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
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  9 14  1  0  0  0  0
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 15 36  1  0  0  0  0
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M  END

     RDKit          3D

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    3.3862    2.3607    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052219052D          

 36 42  0  0  0  0            999 V2000
    3.8972   -3.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0216931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1N2C3N(C(=O)C22CC2)C2=CC=CC=C2C3(O)CC(N2C(=O)C3=CC=CC=C3N=C12)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C26H24N4O6/c1-35-21-19-27-16-9-5-3-7-14(16)20(31)28(19)18(22(32)36-2)13-26(34)15-8-4-6-10-17(15)29-23(26)30(21)25(11-12-25)24(29)33/h3-10,18,21,23,34H,11-13H2,1-2H3

> <INCHI_KEY>
HQUMCUDYLVSNGA-UHFFFAOYSA-N

> <FORMULA>
C26H24N4O6

> <MOLECULAR_WEIGHT>
488.5

> <EXACT_MASS>
488.169584509

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.60090203000968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0^{3,12}.0^{5,10}.0^{16,21}.0^{22,25}]pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate

> <JCHEM_LOGP>
1.6363474800000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.893050410118565

> <JCHEM_PKA_STRONGEST_BASIC>
1.190476708975601

> <JCHEM_POLAR_SURFACE_AREA>
111.98

> <JCHEM_REFRACTIVITY>
127.06470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0^{3,12}.0^{5,10}.0^{16,21}.0^{22,25}]pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       7.275  -6.466   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.780  -6.792   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.815  -5.652   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.320  -5.978   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.345  -4.185   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.810  -4.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.815  -2.883   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.197  -4.294   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.040  -2.959   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.098  -4.177   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.572  -3.970   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.988  -2.545   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.931  -1.327   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.457  -1.534   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.632  -0.539   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.997   0.957   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.002   2.132   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.533   1.072   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.579   2.611   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.889   1.801   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       8.116  -0.353   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.651  -0.480   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.356   0.889   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.894   0.964   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.647  -1.655   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      12.039  -0.998   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      13.305  -1.875   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.698  -1.217   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.963  -2.095   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.836  -3.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.444  -4.287   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.178  -3.410   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.785  -4.067   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.139  -5.566   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      10.520  -3.190   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       6.941  -1.349   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   36                                             
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   36                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18   20                                                       
CONECT   20   19   18                                                       
CONECT   21   18   22   36                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   25    5                                                  
CONECT   36   21   15    7                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

View in JSmol

Synonyms

Value	Source
Methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0,.0,.0,.0,]pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylic acid	Generator

Chemical Formula

C₂₆H₂₄N₄O₆

Average Mass

488.5000 Da

Monoisotopic Mass

488.16958 Da

IUPAC Name

methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0^{3,12}.0^{5,10}.0^{16,21}.0^{22,25}]pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1N2C3N(C(=O)C22CC2)C2=CC=CC=C2C3(O)CC(N2C(=O)C3=CC=CC=C3N=C12)C(=O)OC

InChI Identifier

InChI=1S/C26H24N4O6/c1-35-21-19-27-16-9-5-3-7-14(16)20(31)28(19)18(22(32)36-2)13-26(34)15-8-4-6-10-17(15)29-23(26)30(21)25(11-12-25)24(29)33/h3-10,18,21,23,34H,11-13H2,1-2H3

InChI Key

HQUMCUDYLVSNGA-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 alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Diazanaphthalene
Quinazoline
Indole or derivatives
Pyrimidone
Benzenoid
Pyrimidine
Imidazolidinone
Heteroaromatic compound
Methyl ester
Tertiary carboxylic acid amide
Tertiary alcohol
Imidazolidine
Lactam
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	1.64	ChemAxon
pKa (Strongest Acidic)	12.89	ChemAxon
pKa (Strongest Basic)	1.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	127.06 m³·mol⁻¹	ChemAxon
Polarizability	49.6 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162815989

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0³,¹².0⁵,¹⁰.0¹⁶,²¹.0²²,²⁵]pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate (NP0216931)

MOL for NP0216931 (methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0³,¹².0⁵,¹⁰.0¹⁶,²¹.0²²,²⁵]pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate)

3D MOL for NP0216931 (methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0³,¹².0⁵,¹⁰.0¹⁶,²¹.0²²,²⁵]pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate)

3D SDF for NP0216931 (methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0³,¹².0⁵,¹⁰.0¹⁶,²¹.0²²,²⁵]pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate)

3D-SDF for NP0216931 (methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0³,¹².0⁵,¹⁰.0¹⁶,²¹.0²²,²⁵]pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate)

PDB for NP0216931 (methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0³,¹².0⁵,¹⁰.0¹⁶,²¹.0²²,²⁵]pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate)

3D PDB for NP0216931 (methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0³,¹².0⁵,¹⁰.0¹⁶,²¹.0²²,²⁵]pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate)

SMILES for NP0216931 (methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0³,¹².0⁵,¹⁰.0¹⁶,²¹.0²²,²⁵]pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate)

INCHI for NP0216931 (methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0³,¹².0⁵,¹⁰.0¹⁶,²¹.0²²,²⁵]pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate)

Structure for NP0216931 (methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0³,¹².0⁵,¹⁰.0¹⁶,²¹.0²²,²⁵]pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate)

3D Structure for NP0216931 (methyl 15'-hydroxy-2'-methoxy-11',23'-dioxo-1',4',12',22'-tetraazaspiro[cyclopropane-1,24'-hexacyclo[13.9.1.0³,¹².0⁵,¹⁰.0¹⁶,²¹.0²²,²⁵]pentacosane]-3',5',7',9',16',18',20'-heptaene-13'-carboxylate)