Np mrd loader

Record Information
Version1.0
Created at2023-11-02 00:01:41 UTC
Updated at2024-04-19 09:27:03 UTC
NP-MRD IDNP0332081
Secondary Accession NumbersNone
Natural Product Identification
Common NameEuphylonane A
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC33H42O7
Average Mass550.6920 Da
Monoisotopic Mass550.29305 Da
IUPAC Name(4S,5R,6R,9S,10R,12S,14R,15S)-6-[(2,3-dimethylbutanoyl)oxy]-4,5,15-trihydroxy-7,11,11,14-tetramethyl-3-methylidenetetracyclo[7.5.1.0^{5,15}.0^{10,12}]pentadeca-1,7-dien-12-yl benzoate
Traditional Name(4S,5R,6R,9S,10R,12S,14R,15S)-6-[(2,3-dimethylbutanoyl)oxy]-4,5,15-trihydroxy-7,11,11,14-tetramethyl-3-methylidenetetracyclo[7.5.1.0^{5,15}.0^{10,12}]pentadeca-1,7-dien-12-yl benzoate
CAS Registry NumberNot Available
SMILES
[H][C@]12[C@]3([H])C=C(C)[C@@H](OC(=O)C(C)C(C)C)[C@]4(O)[C@@H](O)C(=C)C=C([C@H](C)C[C@@]1(OC(=O)C1=CC=CC=C1)C2(C)C)[C@@]34O
InChI Identifier
InChI=1S/C33H42O7/c1-17(2)21(6)28(35)39-27-19(4)15-24-25-30(7,8)31(25,40-29(36)22-12-10-9-11-13-22)16-20(5)23-14-18(3)26(34)33(27,38)32(23,24)37/h9-15,17,20-21,24-27,34,37-38H,3,16H2,1-2,4-8H3/t20-,21?,24+,25-,26+,27-,31+,32-,33-/m1/s1
InChI KeySEPOWJRSDHQNKU-GKUPDSKBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor 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
logP4.53ChemAxon
pKa (Strongest Acidic)11.61ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity151.46 m³·mol⁻¹ChemAxon
Polarizability61.22 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available