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Record Information
Version2.0
Created at2024-01-26 16:01:09 UTC
Updated at2024-09-03 04:19:14 UTC
NP-MRD IDNP0332441
Natural Product DOIhttps://doi.org/10.57994/1679
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,19-ether taxadien-5-acetate
Description4,19-Ether taxadien-5-acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on 4,19-ether taxadien-5-acetate.
Structure
Thumb
Synonyms
ValueSource
4,19-Ether taxadien-5-acetic acidGenerator
Chemical FormulaC22H34O3
Average Mass346.5110 Da
Monoisotopic Mass346.25079 Da
IUPAC Name(1S,8S,10S,11S)-5,11,17,17-tetramethyl-16-oxatetracyclo[9.3.2.1^{4,8}.0^{1,10}]heptadec-4-en-12-yl acetate
Traditional Name(1S,8S,10S,11S)-5,11,17,17-tetramethyl-16-oxatetracyclo[9.3.2.1^{4,8}.0^{1,10}]heptadec-4-en-12-yl acetate
CAS Registry NumberNot Available
SMILES
[H][C@]12C[C@]3([H])CCC(C)=C(CC[C@@]11CO[C@]2(C)C(CC1)OC(C)=O)C3(C)C
InChI Identifier
InChI=1S/C22H34O3/c1-14-6-7-16-12-18-21(5)19(25-15(2)23)9-11-22(18,13-24-21)10-8-17(14)20(16,3)4/h16,18-19H,6-13H2,1-5H3/t16-,18+,19?,21-,22+/m0/s1
InChI KeyIIPIZXJHIYAVGJ-MAAMVBFTSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-29View Spectrum
H2BC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-29View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-29View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-29View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-29View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-29View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-29View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-29View Spectrum
TOCSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-29View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-29View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-29View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-27View Spectrum
H2BC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-27View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-27View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-27View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-27View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-27View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-27View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-27View Spectrum
TOCSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-27View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-27View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-27View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-26View Spectrum
H2BC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-26View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-26View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-26View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-26View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-26View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-26View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-26View Spectrum
TOCSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-26View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-26View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-26View Spectrum
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 diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Fatty alcohol ester
  • Oxepane
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen 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
logP4.05ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity98.84 m³·mol⁻¹ChemAxon
Polarizability40.28 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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