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Record Information
Version2.0
Created at2022-09-12 02:23:50 UTC
Updated at2022-09-12 02:23:50 UTC
NP-MRD IDNP0323153
Secondary Accession NumbersNone
Natural Product Identification
Common Name[(1r,2s,10r,11r,12r,15r,16r)-10-(acetyloxy)-15-[(2z)-6-hydroxy-6-methylhept-2-en-2-yl]-7,7,11,12-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-8-en-2-yl]methyl acetate
Description[(1R,2S,10R,11R,12R,15R,16R)-10-(acetyloxy)-15-[(2Z)-6-hydroxy-6-methylhept-2-en-2-yl]-7,7,11,12-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]Octadec-8-en-2-yl]methyl acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on [(1R,2S,10R,11R,12R,15R,16R)-10-(acetyloxy)-15-[(2Z)-6-hydroxy-6-methylhept-2-en-2-yl]-7,7,11,12-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]Octadec-8-en-2-yl]methyl acetate.
Structure
Thumb
Synonyms
ValueSource
[(1R,2S,10R,11R,12R,15R,16R)-10-(Acetyloxy)-15-[(2Z)-6-hydroxy-6-methylhept-2-en-2-yl]-7,7,11,12-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0,.0,]octadec-8-en-2-yl]methyl acetic acidGenerator
Chemical FormulaC34H52O7
Average Mass572.7830 Da
Monoisotopic Mass572.37130 Da
IUPAC Name[(1R,2S,10R,11R,12R,15R,16R)-10-(acetyloxy)-15-[(2Z)-6-hydroxy-6-methylhept-2-en-2-yl]-7,7,11,12-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-8-en-2-yl]methyl acetate
Traditional Name[(1R,2S,10R,11R,12R,15R,16R)-10-(acetyloxy)-15-[(2Z)-6-hydroxy-6-methylhept-2-en-2-yl]-7,7,11,12-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-8-en-2-yl]methyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC[C@]12CCC(=O)OC(C)(C)C1=C[C@@H](OC(C)=O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@H](CC[C@@]12C)C(\C)=C/CCC(C)(C)O
InChI Identifier
InChI=1S/C34H52O7/c1-21(11-10-16-30(4,5)38)24-14-17-32(8)25(24)12-13-26-33(32,9)28(40-23(3)36)19-27-31(6,7)41-29(37)15-18-34(26,27)20-39-22(2)35/h11,19,24-26,28,38H,10,12-18,20H2,1-9H3/b21-11-/t24-,25+,26-,28+,32+,33-,34-/m0/s1
InChI KeyYCLLXMHNUCXRQO-KXXNKQMISA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentTerpene lactones
Alternative Parents
Substituents
  • Terpene lactone
  • Sesquiterpenoid
  • Tricarboxylic acid or derivatives
  • Caprolactone
  • Oxepane
  • Tertiary alcohol
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen 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
logP4.67ChemAxon
pKa (Strongest Acidic)18.66ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area99.13 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity158.35 m³·mol⁻¹ChemAxon
Polarizability64.53 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
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 Compound163039067
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]