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Record Information
Version2.0
Created at2022-09-05 20:39:11 UTC
Updated at2022-09-05 20:39:11 UTC
NP-MRD IDNP0219600
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3r)-1-[(1s,2r,3as,3br,5as,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-6-oxo-1h,2h,3h,3ah,3bh,4h,5h,5ah,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]-3-isopropylazetidin-2-one
Description(3R)-1-[(1S,2R,7S,10R,11S,13R,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-2,15-dimethyl-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-4-en-5-yl]-3-(propan-2-yl)azetidin-2-one belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. (3r)-1-[(1s,2r,3as,3br,5as,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-6-oxo-1h,2h,3h,3ah,3bh,4h,5h,5ah,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]-3-isopropylazetidin-2-one is found in Pachysandra procumbens. Based on a literature review very few articles have been published on (3R)-1-[(1S,2R,7S,10R,11S,13R,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-2,15-dimethyl-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-4-en-5-yl]-3-(propan-2-yl)azetidin-2-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC29H46N2O3
Average Mass470.6980 Da
Monoisotopic Mass470.35084 Da
IUPAC Name(3R)-1-[(1S,2R,7S,10R,11S,13R,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-2,15-dimethyl-6-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-5-yl]-3-(propan-2-yl)azetidin-2-one
Traditional Name(3R)-1-[(1S,2R,7S,10R,11S,13R,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-2,15-dimethyl-6-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-5-yl]-3-isopropylazetidin-2-one
CAS Registry NumberNot Available
SMILES
CC(C)[C@@H]1CN(C1=O)C1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](O)[C@@H]4[C@H](C)N(C)C)[C@@H]3CC[C@@H]2C1=O
InChI Identifier
InChI=1S/C29H46N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h11,16-22,24-25,32H,8-10,12-15H2,1-7H3/t17-,18+,19-,20-,21+,22-,24+,25-,28+,29-/m0/s1
InChI KeyUOUGFQVCCBWYHB-YQJHWPCZSA-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
Pachysandra procumbensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassOxosteroids
Direct ParentOxosteroids
Alternative Parents
Substituents
  • 22-azasteroid
  • Pregnane-skeleton
  • Pregnane-type alkaloid
  • Steroidal alkaloid
  • Hydroxysteroid
  • Oxosteroid
  • 4-oxosteroid
  • 16-alpha-hydroxysteroid
  • 16-hydroxysteroid
  • Azasteroid
  • Monobactam
  • Alkaloid or derivatives
  • Cyclohexenone
  • Beta-lactam
  • Tertiary carboxylic acid amide
  • Cyclic alcohol
  • Amino acid or derivatives
  • Azetidine
  • Tertiary aliphatic amine
  • Carboxamide group
  • Tertiary amine
  • Ketone
  • Lactam
  • Secondary alcohol
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Azacycle
  • Organic oxide
  • Alcohol
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • 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
logP3.7ChemAxon
pKa (Strongest Acidic)14.87ChemAxon
pKa (Strongest Basic)9.07ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.85 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity137.15 m³·mol⁻¹ChemAxon
Polarizability56.47 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 Compound163185780
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]