Np mrd loader

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.
Record Information
Version1.0
Created at2024-01-29 04:00:27 UTC
Updated at2024-01-29 04:00:39 UTC
NP-MRD IDNP0332443
Secondary Accession NumbersNone
Natural Product Identification
Common NameTinotufolin G
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC23H34O6
Average Mass406.5190 Da
Monoisotopic Mass406.23554 Da
IUPAC Namemethyl (1S,2S,4aS,5R,6S,8aR)-2-(acetyloxy)-5-[2-(furan-3-yl)ethyl]-1-hydroxy-5,6,8a-trimethyl-decahydronaphthalene-1-carboxylate
Traditional Namemethyl (1S,2S,4aS,5R,6S,8aR)-2-(acetyloxy)-5-[2-(furan-3-yl)ethyl]-1-hydroxy-5,6,8a-trimethyl-hexahydro-2H-naphthalene-1-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC[C@H](OC(C)=O)[C@](O)(C(=O)OC)[C@]1(C)CC[C@H](C)[C@@]2(C)CCC1=COC=C1
InChI Identifier
InChI=1S/C23H34O6/c1-15-8-12-22(4)18(21(15,3)11-9-17-10-13-28-14-17)6-7-19(29-16(2)24)23(22,26)20(25)27-5/h10,13-15,18-19,26H,6-9,11-12H2,1-5H3/t15-,18-,19-,21+,22+,23-/m0/s1
InChI KeySNQVNESPFCHGCL-YKLZSQIRSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[Proton, Carbon13] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)nisidono@fc.ritsumei.ac.jpNot AvailableNot Available2024-01-29View Spectrum
1D NMR[Carbon13, ] NMR Spectrum (2D, 126 MHz, CDCL3, experimental)nisidono@fc.ritsumei.ac.jpNot AvailableNot Available2024-01-29View Spectrum
COSY NMR[Proton, Proton] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)nisidono@fc.ritsumei.ac.jpNot AvailableNot Available2024-01-29View Spectrum
1D NMR[Carbon13, ] NMR Spectrum (2D, 126 MHz, CDCL3, experimental)nisidono@fc.ritsumei.ac.jpNot AvailableNot Available2024-01-29View Spectrum
HMQC NMR[Proton, Carbon13] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)nisidono@fc.ritsumei.ac.jpNot AvailableNot Available2024-01-29View Spectrum
NOESY NMR[Proton, Proton] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)nisidono@fc.ritsumei.ac.jpNot AvailableNot Available2024-01-29View Spectrum
1D NMR[Proton, ] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)nisidono@fc.ritsumei.ac.jpNot AvailableNot Available2024-01-29View 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
logP3.99ChemAxon
pKa (Strongest Acidic)11.15ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area85.97 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity106.88 m³·mol⁻¹ChemAxon
Polarizability44.58 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available