NP-MRD: Showing NP-Card for 1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate (NP0203987)

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Record Information

Version

2.0

Created at

2022-09-04 23:34:37 UTC

Updated at

2022-09-04 23:34:37 UTC

NP-MRD ID

NP0203987

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate

Description

1-Ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052201342D          

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M  END

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M  END
> <DATABASE_ID>
NP0203987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=CC(=O)C2(C)C1CC=C(C)CC2OC(=O)C1CCCN1C(=O)CC1COC(O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H35NO7/c1-4-16-11-21(29)26(3)18(16)8-7-15(2)10-22(26)34-25(32)19-6-5-9-27(19)23(30)12-17-14-33-24(31)13-20(17)28/h7,11,17-19,22,24,31H,4-6,8-10,12-14H2,1-3H3

> <INCHI_KEY>
SFUBFTGOYAYJGE-UHFFFAOYSA-N

> <FORMULA>
C26H35NO7

> <MOLECULAR_WEIGHT>
473.566

> <EXACT_MASS>
473.241352471

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.1511937528838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate

> <JCHEM_LOGP>
2.447227046

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.831470610367106

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.301921366273824

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2465273069674612

> <JCHEM_POLAR_SURFACE_AREA>
110.21000000000001

> <JCHEM_REFRACTIVITY>
125.01469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-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      -0.197  -4.853   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.310  -4.533   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.786  -3.068   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.881  -1.822   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.786  -0.576   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.310   0.888   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.250  -1.052   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.975   0.463   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.454  -0.092   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.112   1.409   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.241   2.457   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.712   2.003   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.898   3.958   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.482   4.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.620   6.097   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.121   6.440   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.911   5.118   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.445   4.980   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.092   3.583   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.331   6.239   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.865   6.101   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.752   7.361   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.285   7.223   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.933   5.825   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.467   5.687   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.046   4.566   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.513   4.704   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.626   3.445   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.956  -0.435   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.624  -1.822   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.164  -1.822   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.956  -3.210   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.454  -3.552   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.250  -2.592   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   34                                             
CONECT    8    7                                                            
CONECT    9    7   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21   28                                                  
CONECT   28   27                                                            
CONECT   29    9   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    3    7                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Value	Source
1-Ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylic acid	Generator

Chemical Formula

C₂₆H₃₅NO₇

Average Mass

473.5660 Da

Monoisotopic Mass

473.24135 Da

IUPAC Name

1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate

Traditional Name

1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate

CAS Registry Number

Not Available

SMILES

CCC1=CC(=O)C2(C)C1CC=C(C)CC2OC(=O)C1CCCN1C(=O)CC1COC(O)CC1=O

InChI Identifier

InChI=1S/C26H35NO7/c1-4-16-11-21(29)26(3)18(16)8-7-15(2)10-22(26)34-25(32)19-6-5-9-27(19)23(30)12-17-14-33-24(31)13-20(17)28/h7,11,17-19,22,24,31H,4-6,8-10,12-14H2,1-3H3

InChI Key

SFUBFTGOYAYJGE-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 n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

Proline or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid ester
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Oxane
Tertiary carboxylic acid amide
Pyrrolidine
Cyclic ketone
Ketone
Hemiacetal
Carboxylic acid ester
Carboxamide group
Oxacycle
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
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.45	ChemAxon
pKa (Strongest Acidic)	12.3	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	110.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.01 m³·mol⁻¹	ChemAxon
Polarizability	50.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

163063954

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate (NP0203987)

MOL for NP0203987 (1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate)

3D MOL for NP0203987 (1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate)

3D SDF for NP0203987 (1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate)

3D-SDF for NP0203987 (1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate)

PDB for NP0203987 (1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate)

3D PDB for NP0203987 (1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate)

SMILES for NP0203987 (1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate)

INCHI for NP0203987 (1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate)

Structure for NP0203987 (1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate)

3D Structure for NP0203987 (1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate)