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Record Information
Version2.0
Created at2022-09-08 04:48:34 UTC
Updated at2022-09-08 04:48:34 UTC
NP-MRD IDNP0262158
Secondary Accession NumbersNone
Natural Product Identification
Common Name12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1⁶,⁹]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetate
Description12-(4,4-Dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1⁶,⁹]Henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetate 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. 12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1⁶,⁹]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetate is found in Bursatella leachii. 12-(4,4-Dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1⁶,⁹]Henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
12-(4,4-Dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1⁶,⁹]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetic acidGenerator
Chemical FormulaC27H34Cl2N2O9S2
Average Mass665.5900 Da
Monoisotopic Mass664.10828 Da
IUPAC Name12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1⁶,⁹]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetate
Traditional Name12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1⁶,⁹]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetate
CAS Registry NumberNot Available
SMILES
CC1C(CCCC(C)(Cl)Cl)OC(=O)C2=CSC(=N2)C(OC(C)=O)C(C)(C)OC(=O)C2=CSC(=N2)C(OC1=O)C(C)(C)O
InChI Identifier
InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3
InChI KeyUSXIYWCPCGVOKF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bursatella leachiiLOTUS Database
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassDepsipeptides
Direct ParentCyclic depsipeptides
Alternative Parents
Substituents
  • Cyclic depsipeptide
  • Macrolactam
  • Tetracarboxylic acid or derivatives
  • Thiazolecarboxylic acid or derivatives
  • Azole
  • Heteroaromatic compound
  • Tertiary alcohol
  • Thiazole
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organic nitrogen compound
  • Organooxygen compound
  • Alkyl chloride
  • Alkyl halide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.61ALOGPS
logP5.01ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)13.92ChemAxon
pKa (Strongest Basic)-0.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area151.21 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity154.38 m³·mol⁻¹ChemAxon
Polarizability64.28 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22297345
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]