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Record Information
Version2.0
Created at2023-10-24 04:01:45 UTC
Updated at2024-09-03 04:17:44 UTC
NP-MRD IDNP0332021
Natural Product DOIhttps://doi.org/10.57994/1149
Secondary Accession NumbersNone
Natural Product Identification
Common NameAkunolide B bis-(S)-MTPA ester at C-9 and C-2'
DescriptionAkunolide B bis-(S)-MTPA ester at C-9 and C-2' belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on Akunolide B bis-(S)-MTPA ester at C-9 and C-2'.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC56H74F6O14
Average Mass1085.1840 Da
Monoisotopic Mass1084.49828 Da
IUPAC Name(2S,3R,4S,5R)-2-{[(1S,5R,7R,9R,11R,13R,15S)-7-hydroxy-6,6,9,16,16-pentamethyl-5-[(1E,3E)-nona-1,3,8-trien-1-yl]-3-oxo-11-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}-4,17-dioxabicyclo[11.3.1]heptadecan-15-yl]oxy}-4,5-dimethoxyoxan-3-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
Traditional Name(2S,3R,4S,5R)-2-{[(1S,5R,7R,9R,11R,13R,15S)-7-hydroxy-6,6,9,16,16-pentamethyl-5-[(1E,3E)-nona-1,3,8-trien-1-yl]-3-oxo-11-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}-4,17-dioxabicyclo[11.3.1]heptadecan-15-yl]oxy}-4,5-dimethoxyoxan-3-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CAS Registry NumberNot Available
SMILES
[H][C@]12C[C@]([H])(O[C@]3([H])OC[C@@H](OC)[C@H](OC)[C@H]3OC(=O)[C@@](OC)(C3=CC=CC=C3)C(F)(F)F)C(C)(C)[C@]([H])(CC(=O)O[C@H](\C=C\C=C\CCCC=C)C(C)(C)[C@H](O)C[C@@H](C)C[C@H](C1)OC(=O)[C@@](OC)(C1=CC=CC=C1)C(F)(F)F)O2
InChI Identifier
InChI=1S/C56H74F6O14/c1-11-12-13-14-15-16-23-28-42-51(3,4)41(63)30-35(2)29-38(73-49(65)53(69-9,55(57,58)59)36-24-19-17-20-25-36)31-39-32-43(52(5,6)44(72-39)33-45(64)74-42)75-48-47(46(68-8)40(67-7)34-71-48)76-50(66)54(70-10,56(60,61)62)37-26-21-18-22-27-37/h11,15-28,35,38-44,46-48,63H,1,12-14,29-34H2,2-10H3/b16-15+,28-23+/t35-,38+,39+,40+,41+,42+,43-,44-,46-,47+,48-,53-,54-/m0/s1
InChI KeyZVGIBMNMNXIOIP-SMSRUMFSSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
COSY NMR[1H, 1H] NMR Spectrum (2D, 396 MHz, CD3OD, experimental)caopengran16@126.comNot AvailableNot Available2024-02-27View Spectrum
1D NMR1H NMR Spectrum (1D, 396 MHz, CD3OD, experimental)caopengran16@126.comNot AvailableNot Available2024-02-27View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Benzylether
  • Fatty acid ester
  • Fatty acyl
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP11.16ChemAxon
pKa (Strongest Acidic)14.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area163.74 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity267.48 m³·mol⁻¹ChemAxon
Polarizability107.98 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available