NP-MRD: Showing NP-Card for 7-heptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione (NP0323505)

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Record Information

Version

2.0

Created at

2022-09-12 02:58:27 UTC

Updated at

2022-09-12 02:58:27 UTC

NP-MRD ID

NP0323505

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-heptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione

Description

7-Heptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione 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. 7-Heptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523402D          

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  8 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004231523402D          

 38 38  0  0  0  0            999 V2000
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    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
  8 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323505

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC1CC(=O)NC(CO)C(=O)OC(CC=CCCCCCC)CC(=O)NC(CO)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H48N2O8/c1-3-5-7-9-10-12-14-16-22-18-26(34)30-23(19-31)27(35)37-21(15-13-11-8-6-4-2)17-25(33)29-24(20-32)28(36)38-22/h12,14,21-24,31-32H,3-11,13,15-20H2,1-2H3,(H,29,33)(H,30,34)

> <INCHI_KEY>
YMOFMWFDYPVUFF-UHFFFAOYSA-N

> <FORMULA>
C28H48N2O8

> <MOLECULAR_WEIGHT>
540.698

> <EXACT_MASS>
540.341066514

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.127151468904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-heptyl-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.406019435999999

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.07114306235286

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.528291335213591

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9298767710465126

> <JCHEM_POLAR_SURFACE_AREA>
151.26000000000002

> <JCHEM_REFRACTIVITY>
143.0026

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-heptyl-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       4.001 -11.550   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   38                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   19   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    8                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₈N₂O₈

Average Mass

540.6980 Da

Monoisotopic Mass

540.34107 Da

IUPAC Name

7-heptyl-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone

Traditional Name

7-heptyl-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone

CAS Registry Number

Not Available

SMILES

CCCCCCCC1CC(=O)NC(CO)C(=O)OC(CC=CCCCCCC)CC(=O)NC(CO)C(=O)O1

InChI Identifier

InChI=1S/C28H48N2O8/c1-3-5-7-9-10-12-14-16-22-18-26(34)30-23(19-31)27(35)37-21(15-13-11-8-6-4-2)17-25(33)29-24(20-32)28(36)38-22/h12,14,21-24,31-32H,3-11,13,15-20H2,1-2H3,(H,29,33)(H,30,34)

InChI Key

YMOFMWFDYPVUFF-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
Dicarboxylic acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	3.18	ALOGPS
logP	3.41	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	10.53	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.26 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	143 m³·mol⁻¹	ChemAxon
Polarizability	61.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-heptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione (NP0323505)

MOL for NP0323505 (7-heptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione)

3D MOL for NP0323505 (7-heptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione)

3D SDF for NP0323505 (7-heptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione)

3D-SDF for NP0323505 (7-heptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione)

PDB for NP0323505 (7-heptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione)

3D PDB for NP0323505 (7-heptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione)

SMILES for NP0323505 (7-heptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione)

INCHI for NP0323505 (7-heptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione)

Structure for NP0323505 (7-heptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione)

3D Structure for NP0323505 (7-heptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-14-(non-2-en-1-yl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione)