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Record Information
Version1.0
Created at2022-09-05 23:41:14 UTC
Updated at2022-09-05 23:41:14 UTC
NP-MRD IDNP0221970
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3z,3as,5ar,7s,9ar,9bs)-3-[(3e,5e)-6,10-dimethyl-7-oxoundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-octahydrocyclopenta[a]naphthalen-7-yl acetate
Description(3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethyl-7-oxoundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethyl-7-oxoundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl acetate.
Structure
Thumb
Synonyms
ValueSource
(3Z,3AS,5ar,7S,9ar,9BS)-3-[(3E,5E)-6,10-dimethyl-7-oxoundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl acetic acidGenerator
Chemical FormulaC32H46O4
Average Mass494.7160 Da
Monoisotopic Mass494.33961 Da
IUPAC Name(3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethyl-7-oxoundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl acetate
Traditional Name(3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E)-6,10-dimethyl-7-oxoundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-octahydrocyclopenta[a]naphthalen-7-yl acetate
CAS Registry NumberNot Available
SMILES
CC(C)=CCC(=O)C(\C)=C\C=C\C(\C)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@H](CC[C@]21C)OC(C)=O
InChI Identifier
InChI=1S/C32H46O4/c1-20(2)13-14-24(34)21(3)11-10-12-22(4)29-25(35)19-27-31(8)18-16-28(36-23(5)33)30(6,7)26(31)15-17-32(27,29)9/h10-13,26-28H,14-19H2,1-9H3/b12-10+,21-11+,29-22+/t26-,27-,28-,31-,32-/m0/s1
InChI KeyMFZKUIXCYCZTDC-AGFFRSKSSA-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 triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Acryloyl-group
  • Enone
  • Alpha,beta-unsaturated ketone
  • Carboxylic acid ester
  • Ketone
  • Cyclic ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP6.81ChemAxon
pKa (Strongest Acidic)16.31ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.44 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity149.03 m³·mol⁻¹ChemAxon
Polarizability59.62 ųChemAxon
Number of Rings3ChemAxon
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 ID10473017
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15161543
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]