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Record Information
Version2.0
Created at2024-09-11 01:35:31 UTC
Updated at2024-09-11 01:35:31 UTC
NP-MRD IDNP0335433
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3beta,17alpha,23S,24S)-17,23-Epoxy-3,24,29-trihydroxy-27-norlanost-8-en-15-one
Description(3Beta,17alpha,23S,24S)-17,23-Epoxy-3,24,29-trihydroxy-27-norlanost-8-en-15-one 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 (3beta,17alpha,23S,24S)-17,23-Epoxy-3,24,29-trihydroxy-27-norlanost-8-en-15-one.
Structure
Thumb
Synonyms
ValueSource
(3b,17a,23S,24S)-17,23-Epoxy-3,24,29-trihydroxy-27-norlanost-8-en-15-oneGenerator
(3Β,17α,23S,24S)-17,23-epoxy-3,24,29-trihydroxy-27-norlanost-8-en-15-oneGenerator
Chemical FormulaC29H46O5
Average Mass474.6820 Da
Monoisotopic Mass474.33452 Da
IUPAC Name7-hydroxy-6-(hydroxymethyl)-5'-(1-hydroxypropyl)-3',3a,6,9a,11a-pentamethyl-2,3,3a,4,5,5a,6,7,8,9,9a,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-3-one
Traditional Name7-hydroxy-6-(hydroxymethyl)-5'-(1-hydroxypropyl)-3',3a,6,9a,11a-pentamethyl-4,5,5a,7,8,9,10,11-octahydro-2H-spiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-3-one
CAS Registry NumberNot Available
SMILES
CCC(O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(O)C(C)(CO)C2CC4)O1
InChI Identifier
InChI=1/C29H46O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,20-23,30-32H,7-16H2,1-6H3
InChI KeyFGFZDTLKZFGANR-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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
  • 24-hydroxysteroid
  • 3-hydroxysteroid
  • Hydroxysteroid
  • 15-oxosteroid
  • Oxosteroid
  • Steroid
  • Cyclic alcohol
  • Tetrahydrofuran
  • Ketone
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • 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
logP3.65ChemAxon
pKa (Strongest Acidic)14.02ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity132.43 m³·mol⁻¹ChemAxon
Polarizability55.12 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available