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Record Information
Version1.0
Created at2022-09-07 20:04:29 UTC
Updated at2022-09-07 20:04:29 UTC
NP-MRD IDNP0255536
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1'r,2r,2's,3's,5'r,7's,8'r,9'r,10's,11'r,13's,14'r,17'r)-2',7',9',10'-tetrakis(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-5'-yl 3-methylbutanoate
DescriptionRel-Gemmacolide Y belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1'r,2r,2's,3's,5'r,7's,8'r,9'r,10's,11'r,13's,14'r,17'r)-2',7',9',10'-tetrakis(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-5'-yl 3-methylbutanoate is found in Dichotella gemmacea. Based on a literature review very few articles have been published on Rel-Gemmacolide Y.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC33H43ClO14
Average Mass699.1400 Da
Monoisotopic Mass698.23413 Da
IUPAC Name(1'R,2R,2'S,3'S,5'R,7'S,8'R,9'R,10'S,11'R,13'S,14'R,17'R)-2',7',9',10'-tetrakis(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecane]-5'-yl 3-methylbutanoate
Traditional Name(1'R,2R,2'S,3'S,5'R,7'S,8'R,9'R,10'S,11'R,13'S,14'R,17'R)-2',7',9',10'-tetrakis(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecane]-5'-yl 3-methylbutanoate
CAS Registry NumberNot Available
SMILES
CC(C)CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@@]34O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)C(=C)[C@H](Cl)[C@@H]3OC(=O)[C@@H]4C)[C@@]11CO1
InChI Identifier
InChI=1S/C33H43ClO14/c1-13(2)10-22(39)46-21-11-20(42-16(5)35)31(9)26(32(21)12-41-32)29(45-19(8)38)33-15(4)30(40)47-27(33)23(34)14(3)24(48-33)25(43-17(6)36)28(31)44-18(7)37/h13,15,20-21,23-29H,3,10-12H2,1-2,4-9H3/t15-,20-,21+,23-,24+,25-,26+,27-,28-,29-,31-,32+,33-/m0/s1
InChI KeyCECSTFVEQLNADX-LAGWIHDPSA-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
Dichotella gemmaceaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassHexacarboxylic acids and derivatives
Direct ParentHexacarboxylic acids and derivatives
Alternative Parents
Substituents
  • Hexacarboxylic acid or derivatives
  • Furopyran
  • Fatty acid ester
  • Gamma butyrolactone
  • Fatty acyl
  • Pyran
  • Oxane
  • Furan
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Lactone
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organohalogen compound
  • Alkyl chloride
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alkyl halide
  • Organochloride
  • 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
logP1.75ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area179.56 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity158.82 m³·mol⁻¹ChemAxon
Polarizability68.4 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
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 ID28519599
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70692458
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]