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Record Information
Version2.0
Created at2022-09-07 05:02:50 UTC
Updated at2022-09-07 05:02:50 UTC
NP-MRD IDNP0244285
Secondary Accession NumbersNone
Natural Product Identification
Common Name5,18-dihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate
Description5,18-Dihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadecan-17-yl acetate belongs to the class of organic compounds known as gorgostanes and derivatives. These are steroids containing a gorgostane moiety, which a skeleton characterized by the presence. 5,18-dihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate is found in Isis hippuris. 5,18-Dihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadecan-17-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
5,18-Dihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0,.0,.0,]octadecan-17-yl acetic acidGenerator
5,18-Dihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetic acidGenerator
Chemical FormulaC32H52O5
Average Mass516.7630 Da
Monoisotopic Mass516.38147 Da
IUPAC Name5,18-dihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate
Traditional Name5,18-dihydroxy-2,16-dimethyl-15-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate
CAS Registry NumberNot Available
SMILES
CC(C)C(C)C1(C)CC1C(C)C1CCC2C3CC4OC44CC(O)CCC4(C)C3C(O)C(OC(C)=O)C12C
InChI Identifier
InChI=1S/C32H52O5/c1-16(2)18(4)29(6)15-24(29)17(3)22-9-10-23-21-13-25-32(37-25)14-20(34)11-12-30(32,7)26(21)27(35)28(31(22,23)8)36-19(5)33/h16-18,20-28,34-35H,9-15H2,1-8H3
InChI KeyGWPJTMJCOFKZDT-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
Isis hippurisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gorgostanes and derivatives. These are steroids containing a gorgostane moiety, which a skeleton characterized by the presence.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassGorgostanes and derivatives
Direct ParentGorgostanes and derivatives
Alternative Parents
Substituents
  • Gorgostane-skeleton
  • Steroid ester
  • 5,6-epoxysteroid
  • Oxepane
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • 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
logP3.95ALOGPS
logP4.84ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)13.86ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.29 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity142.77 m³·mol⁻¹ChemAxon
Polarizability60.99 ųChemAxon
Number of Rings6ChemAxon
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 Compound73837344
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]