Np mrd loader

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Record Information
Version1.0
Created at2023-10-14 04:05:18 UTC
Updated at2023-10-14 04:07:40 UTC
NP-MRD IDNP0331978
Secondary Accession NumbersNone
Natural Product Identification
Common NameScytalpolyol C
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H46O5
Average Mass438.6490 Da
Monoisotopic Mass438.33452 Da
IUPAC Name(2E,4S,5S,6E,8S,9S,10E,12S,13S,14S,15S,16S)-5,9,13,15-tetrahydroxy-2,4,6,8,10,12,14,16-octamethyloctadeca-2,6,10-trienal
Traditional Name(2E,4S,5S,6E,8S,9S,10E,12S,13S,14S,15S,16S)-5,9,13,15-tetrahydroxy-2,4,6,8,10,12,14,16-octamethyloctadeca-2,6,10-trienal
CAS Registry NumberNot Available
SMILES
[H]C(=O)C(\C)=C\[C@H](C)[C@H](O)C(\C)=C\[C@H](C)[C@H](O)C(\C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)CC
InChI Identifier
InChI=1S/C26H46O5/c1-10-16(3)25(30)22(9)26(31)21(8)13-20(7)24(29)19(6)12-18(5)23(28)17(4)11-15(2)14-27/h11-14,16-17,19,21-26,28-31H,10H2,1-9H3/b15-11+,18-12+,20-13+/t16-,17-,19-,21-,22-,23-,24-,25-,26-/m0/s1
InChI KeyMGXDGPSNTNUBFJ-OYUBUHTBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)JriveraNot AvailableNot Available2023-10-14View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)JriveraNot AvailableNot Available2023-10-14View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)JriveraNot AvailableNot Available2023-10-14View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)JriveraNot AvailableNot Available2023-10-14View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)JriveraNot AvailableNot Available2023-10-14View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)JriveraNot AvailableNot Available2023-10-14View 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
logP3.77ChemAxon
pKa (Strongest Acidic)14.3ChemAxon
pKa (Strongest Basic)-0.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity130.24 m³·mol⁻¹ChemAxon
Polarizability52.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available