Np mrd loader

Record Information
Version2.0
Created at2024-10-19 08:54:20 UTC
Updated at2024-10-21 00:02:12 UTC
NP-MRD IDNP0341905
Natural Product DOIhttps://doi.org/10.57994/3393
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-8-acetylarteminolide
Description Based on a literature review very few articles have been published on (+)-8-acetylarteminolide.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC32H36O8
Average Mass548.6320 Da
Monoisotopic Mass548.24102 Da
IUPAC Name(2'R,3S,3aR,4S,5'S,9'S,9bR,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxo-3a,4,5,7,9a,9b-hexahydro-2H-8'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadecan]-14'-en-4-yl acetate
Traditional Name(2'R,3S,3aR,4S,5'S,9'S,9bR,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxo-4,5,9a,9b-tetrahydro-3aH-8'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadecan]-14'-en-4-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)O[C@H]1CC(C)=C2C([C@H]3OC(=O)[C@@]4(CC56C=C[C@]4(C)C5[C@H]4OC(=O)C(=C)[C@@H]4CC[C@@]6(C)O)[C@H]13)C(C)=CC2=O
InChI Identifier
InChI=1S/C32H36O8/c1-14-11-19(34)21-15(2)12-20(38-17(4)33)23-25(22(14)21)40-28(36)32(23)13-31-10-9-29(32,5)26(31)24-18(7-8-30(31,6)37)16(3)27(35)39-24/h9-11,18,20,22-26,37H,3,7-8,12-13H2,1-2,4-6H3/t18-,20-,22?,23+,24-,25+,26?,29+,30+,31?,32+/m0/s1
InChI KeyQRRHSLGZWSABSR-XWTZPVHISA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)17837167985@163.comNot Availablewuyixun2024-10-19View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)17837167985@163.comNot Availablewuyixun2024-10-19View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)17837167985@163.comNot Availablewuyixun2024-10-19View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)17837167985@163.comNot Availablewuyixun2024-10-19View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)17837167985@163.comNot Availablewuyixun2024-10-19View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)17837167985@163.comNot Availablewuyixun2024-10-19View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)17837167985@163.comNot Availablewuyixun2024-10-19View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
argyi
      Not Available
Chemical Taxonomy
ClassificationNot classified
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
logP2.63ChemAxon
pKa (Strongest Acidic)14.48ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area116.2 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity144.62 m³·mol⁻¹ChemAxon
Polarizability58.6 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available