Np mrd loader

Record Information
Version2.0
Created at2024-02-15 20:03:14 UTC
Updated at2024-09-03 04:19:27 UTC
NP-MRD IDNP0332507
Natural Product DOIhttps://doi.org/10.57994/1760
Secondary Accession NumbersNone
Natural Product Identification
Common NameRubescin L
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC31H37ClO8
Average Mass573.0800 Da
Monoisotopic Mass572.21770 Da
IUPAC Name(1S,2S,4S,6S,7S,9R,11R,12S,13S,14R,17R,18R,19S,21S)-19-chloro-7-(furan-3-yl)-18-hydroxy-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.0^{2,4}.0^{2,12}.0^{6,11}.0^{9,11}.0^{17,21}]henicosan-13-yl (2E)-2-methylbut-2-enoate
Traditional Name(1S,2S,4S,6S,7S,9R,11R,12S,13S,14R,17R,18R,19S,21S)-19-chloro-7-(furan-3-yl)-18-hydroxy-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.0^{2,4}.0^{2,12}.0^{6,11}.0^{9,11}.0^{17,21}]henicosan-13-yl (2E)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
[H][C@]12[C@H]3OC[C@]1(C)[C@@H](O)[C@H](Cl)C(=O)[C@]2(C)[C@]12O[C@H]1C[C@@]1(C)[C@@H](C[C@H]4O[C@@]14[C@]2(C)[C@@H]3OC(=O)C(\C)=C\C)C1=COC=C1
InChI Identifier
InChI=1S/C31H37ClO8/c1-7-14(2)25(35)38-24-20-21-26(3,13-37-20)22(33)19(32)23(34)28(21,5)31-18(40-31)11-27(4)16(15-8-9-36-12-15)10-17-30(27,39-17)29(24,31)6/h7-9,12,16-22,24,33H,10-11,13H2,1-6H3/b14-7+/t16-,17+,18-,19-,20+,21-,22-,24+,26-,27-,28+,29-,30+,31+/m0/s1
InChI KeyGQXQLTAJUNDFMC-ZRPWCLLWSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2024-02-15View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2024-02-15View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2024-02-15View Spectrum
HMQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2024-02-15View Spectrum
NOESY NMR[Proton, Proton] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2024-02-15View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2024-02-15View 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
logP4.2ChemAxon
pKa (Strongest Acidic)13.47ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area111.03 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity141.89 m³·mol⁻¹ChemAxon
Polarizability58.42 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available