Np mrd loader

Record Information
Version1.0
Created at2023-09-27 04:00:30 UTC
Updated at2024-04-19 09:54:38 UTC
NP-MRD IDNP0331883
Secondary Accession NumbersNone
Natural Product Identification
Common Namesartorypyrone G
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H40O5
Average Mass456.6230 Da
Monoisotopic Mass456.28757 Da
IUPAC Name(2S,4aR,5S,8aR)-5-[(3E)-5-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-3-methylpent-3-en-1-yl]-1,1,4a-trimethyl-6-methylidene-decahydronaphthalen-2-yl acetate
Traditional Name(2S,4aR,5S,8aR)-5-[(3E)-5-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-methylpent-3-en-1-yl]-1,1,4a-trimethyl-6-methylidene-hexahydro-2H-naphthalen-2-yl acetate
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CC[C@]2(C)[C@@]([H])(CC\C(C)=C\CC3=C(O)C=C(C)OC3=O)C(=C)CC[C@@]2([H])C1(C)C)OC(C)=O
InChI Identifier
InChI=1S/C28H40O5/c1-17(8-11-21-23(30)16-19(3)32-26(21)31)9-12-22-18(2)10-13-24-27(5,6)25(33-20(4)29)14-15-28(22,24)7/h8,16,22,24-25,30H,2,9-15H2,1,3-7H3/b17-8+/t22-,24-,25-,28+/m0/s1
InChI KeyATKBLSRWUFYKSB-MPEQJHNYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)shuyilin@usc.eduNot AvailableNot Available2023-09-27View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)shuyilin@usc.eduNot AvailableNot Available2023-09-27View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)shuyilin@usc.eduNot AvailableNot Available2023-09-27View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)shuyilin@usc.eduNot AvailableNot Available2023-09-27View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 101 MHz, C3D6O, experimental)shuyilin@usc.eduNot AvailableNot Available2023-09-27View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)shuyilin@usc.eduNot AvailableNot Available2023-09-27View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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
logP5.69ChemAxon
pKa (Strongest Acidic)7.48ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity132.71 m³·mol⁻¹ChemAxon
Polarizability51.84 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available