Np mrd loader

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Record Information
Version1.0
Created at2023-11-29 04:01:20 UTC
Updated at2023-11-29 04:02:39 UTC
NP-MRD IDNP0332144
Secondary Accession NumbersNone
Natural Product Identification
Common Name(aR,7S)- and (aS,7S)-7-dehydroxy-di-O-10-methyl-13-acetylprotosappanin B
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC38H40O12
Average Mass688.7260 Da
Monoisotopic Mass688.25198 Da
IUPAC Namebis([(10S)-5,15-dihydroxy-14-methoxy-8-oxatricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaen-10-yl]methyl acetate)
Traditional Namebis([(10S)-5,15-dihydroxy-14-methoxy-8-oxatricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaen-10-yl]methyl acetate)
CAS Registry NumberNot Available
SMILES
[H][C@@]1(COC(C)=O)COC2=CC(O)=CC=C2C2=C(C1)C=C(OC)C(O)=C2.[H][C@@]1(COC(C)=O)COC2=CC(O)=CC=C2C2=C(C1)C=C(OC)C(O)=C2
InChI Identifier
InChI=1S/2C19H20O6/c2*1-11(20)24-9-12-5-13-6-19(23-2)17(22)8-16(13)15-4-3-14(21)7-18(15)25-10-12/h2*3-4,6-8,12,21-22H,5,9-10H2,1-2H3/t2*12-/m11/s1
InChI KeyGECYNIIKWGAZEL-FUKRVRFJSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)WangxnNot AvailableNot Available2023-11-29View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)WangxnNot AvailableNot Available2023-11-29View Spectrum
DEPT NMR[13C, 13C] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)WangxnNot AvailableNot Available2023-11-29View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)WangxnNot AvailableNot Available2023-11-29View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)WangxnNot AvailableNot Available2023-11-29View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)WangxnNot AvailableNot Available2023-11-29View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)WangxnNot AvailableNot Available2023-11-29View 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
logP2.59ChemAxon
pKa (Strongest Acidic)9.29ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity91.45 m³·mol⁻¹ChemAxon
Polarizability35.67 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available