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Record Information
Version1.0
Created at2022-09-10 03:04:35 UTC
Updated at2022-09-10 03:04:36 UTC
NP-MRD IDNP0294500
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-[5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl 2-methylbut-2-enoate
Description5-[5-(Acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 5-[5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl 2-methylbut-2-enoate is found in Baccharis pingraea. 5-[5-(Acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
5-[5-(Acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl 2-methylbut-2-enoic acidGenerator
Chemical FormulaC39H60O12
Average Mass720.8970 Da
Monoisotopic Mass720.40848 Da
IUPAC Name5-[5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl 2-methylbut-2-enoate
Traditional Name5-[5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl 2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
CC=C(C)C(=O)OC1C(CC2(C)C(CCC(C)CCOC(C)=O)C(C)=CCC2C1(C)C)OC1OC(C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChI Identifier
InChI=1S/C39H60O12/c1-13-22(3)36(44)51-35-30(50-37-34(49-28(9)43)33(48-27(8)42)32(24(5)46-37)47-26(7)41)20-39(12)29(16-14-21(2)18-19-45-25(6)40)23(4)15-17-31(39)38(35,10)11/h13,15,21,24,29-35,37H,14,16-20H2,1-12H3
InChI KeyFLYDNZLMEMOFIR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Baccharis pingraeaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentDiterpene glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Labdane diterpenoid
  • Diterpenoid
  • Pentacarboxylic acid or derivatives
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acid ester
  • Fatty acyl
  • Oxane
  • Monosaccharide
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Acetal
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP5.44ALOGPS
logP6.3ChemAxon
logS-5.8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area149.96 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity186.61 m³·mol⁻¹ChemAxon
Polarizability79.68 ųChemAxon
Number of Rings3ChemAxon
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 References
  1. LOTUS database [Link]