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Record Information
Version2.0
Created at2022-09-06 22:35:37 UTC
Updated at2022-09-06 22:35:37 UTC
NP-MRD IDNP0239085
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-(acetyloxy)-15-[2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate
Description7-(Acetyloxy)-15-[2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-3-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 7-(acetyloxy)-15-[2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate is found in Guarea jamaicensis. 7-(Acetyloxy)-15-[2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
7-(Acetyloxy)-15-[2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0,.0,.0,]octadecan-3-yl acetic acidGenerator
7-(Acetyloxy)-15-[2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetic acidGenerator
Chemical FormulaC38H58O10
Average Mass674.8720 Da
Monoisotopic Mass674.40300 Da
IUPAC Name7-(acetyloxy)-15-[2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate
Traditional Name7-(acetyloxy)-15-[2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1CC(C2CCC34CC23CCC2C3(C)CCC(OC(C)=O)C(C)(C)C3CC(OC(C)=O)C42C)C(OC(C)=O)OC1C(C)(C)O
InChI Identifier
InChI=1S/C38H58O10/c1-20(39)44-26-17-24(32(47-23(4)42)48-31(26)34(7,8)43)25-11-16-38-19-37(25,38)15-12-27-35(9)14-13-29(45-21(2)40)33(5,6)28(35)18-30(36(27,38)10)46-22(3)41/h24-32,43H,11-19H2,1-10H3
InChI KeyMPASDPJKUNYWHF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Guarea jamaicensisLOTUS Database
Chemical Taxonomy
Description 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
  • Steroid ester
  • Tetracarboxylic acid or derivatives
  • Oxane
  • Tertiary alcohol
  • Carboxylic acid ester
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP4.97ALOGPS
logP4.19ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)14.24ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area134.66 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity173.29 m³·mol⁻¹ChemAxon
Polarizability75.6 ųChemAxon
Number of Rings6ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]