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Record Information
Version2.0
Created at2022-09-12 03:16:56 UTC
Updated at2022-09-12 03:16:56 UTC
NP-MRD IDNP0323688
Secondary Accession NumbersNone
Natural Product Identification
Common Name7,9,10-trihydroxy-9a-methyl-1-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid
Description3,5,17-Trihydroxy-2-methyl-14-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-15-carboxylic acid 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. 3,5,17-Trihydroxy-2-methyl-14-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-15-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
3,5,17-Trihydroxy-2-methyl-14-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}tetracyclo[8.7.0.0,.0,]heptadec-7-ene-15-carboxylateGenerator
3,5,17-Trihydroxy-2-methyl-14-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-15-carboxylateGenerator
Chemical FormulaC30H48O5
Average Mass488.7090 Da
Monoisotopic Mass488.35017 Da
IUPAC Name3,5,17-trihydroxy-2-methyl-14-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-15-carboxylic acid
Traditional Name3,5,17-trihydroxy-2-methyl-14-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-15-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(C)C(C)C1(C)CC1C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C(O)=O
InChI Identifier
InChI=1S/C30H48O5/c1-15(2)17(4)28(5)13-23(28)16(3)21-9-10-22-20-8-7-18-11-19(31)12-25(33)29(18,6)26(20)24(32)14-30(21,22)27(34)35/h7,15-17,19-26,31-33H,8-14H2,1-6H3,(H,34,35)
InChI KeyJXYDIMPGHDVMBF-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 OriginNot Available
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
  • 18-hydroxysteroid
  • 18-oxosteroid
  • 3-hydroxy-delta-5-steroid
  • 3-hydroxysteroid
  • 1-hydroxysteroid
  • 11-hydroxysteroid
  • Oxosteroid
  • Hydroxysteroid
  • Delta-5-steroid
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Polyol
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • 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
logP3.27ALOGPS
logP3.95ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.65ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity137.12 m³·mol⁻¹ChemAxon
Polarizability56.98 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 Compound73999896
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]