Np mrd loader

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Record Information
Version1.0
Created at2023-11-02 00:02:24 UTC
Updated at2023-11-05 16:10:17 UTC
NP-MRD IDNP0332085
Secondary Accession NumbersNone
Natural Product Identification
Common NameEuphylonane D
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H38O5
Average Mass430.5850 Da
Monoisotopic Mass430.27192 Da
IUPAC Name(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl 2,3-dimethylbutanoate
Traditional Name(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl 2,3-dimethylbutanoate
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)C(C)C(C)C)[C@@]3(O)[C@H](O)C(C)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C
InChI Identifier
InChI=1S/C26H38O5/c1-12(2)16(6)23(29)31-22-14(4)11-25-15(5)10-18-19(24(18,7)8)17(21(25)28)9-13(3)20(27)26(22,25)30/h9,11-12,15-20,22,27,30H,10H2,1-8H3/t15-,16?,17+,18-,19+,20-,22+,25+,26+/m1/s1
InChI KeyXLMWNYNVLQTIAD-RRFBWZDOSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
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)12.14ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity119.75 m³·mol⁻¹ChemAxon
Polarizability48.51 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available