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Record Information
Version2.0
Created at2022-09-03 03:42:55 UTC
Updated at2022-09-03 03:42:56 UTC
NP-MRD IDNP0168013
Secondary Accession NumbersNone
Natural Product Identification
Common Name[17,19-bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]henicosan-18-yl]acetic acid
Description2-[17,19-Bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]Henicosan-18-yl]acetic acid belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. [17,19-bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]henicosan-18-yl]acetic acid is found in Petrosaspongia nigra. 2-[17,19-Bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]Henicosan-18-yl]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
2-[17,19-Bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0,.0,.0,]henicosan-18-yl]acetateGenerator
2-[17,19-Bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]henicosan-18-yl]acetateGenerator
Chemical FormulaC29H44O8
Average Mass520.6630 Da
Monoisotopic Mass520.30362 Da
IUPAC Name2-[17,19-bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]henicosan-18-yl]acetic acid
Traditional Name[17,19-bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]henicosan-18-yl]acetic acid
CAS Registry NumberNot Available
SMILES
CC(=O)OC1OC2OC1(CC(O)=O)C(CC1C2CCC2C1(C)CCC1C(C)(C)CCCC21C)OC(C)=O
InChI Identifier
InChI=1S/C29H44O8/c1-16(30)34-22-14-19-18(24-36-25(35-17(2)31)29(22,37-24)15-23(32)33)8-9-21-27(19,5)13-10-20-26(3,4)11-7-12-28(20,21)6/h18-22,24-25H,7-15H2,1-6H3,(H,32,33)
InChI KeyLKZQUBWXZWHULP-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 Origin
Species NameSourceReference
Petrosaspongia nigraLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Oxepane
  • Meta-dioxolane
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
logP4.94ALOGPS
logP4.82ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)4.03ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area108.36 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity132.05 m³·mol⁻¹ChemAxon
Polarizability56.47 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73807715
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]