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Record Information
Version2.0
Created at2021-01-05 23:56:22 UTC
Updated at2021-07-15 17:18:29 UTC
NP-MRD IDNP0014898
Secondary Accession NumbersNone
Natural Product Identification
Common NameHexagonin C
Provided ByNPAtlasNPAtlas Logo
Description Hexagonin C is found in Hexagonia apiaria. Based on a literature review very few articles have been published on (2'R,4'R,8'R,9'R,10'R,14'S,17'R)-2',3,4,8',10',14',18',18'-octamethyl-5-oxo-5H-5'-oxaspiro[furan-2,6'-pentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicosan]-1'(13')-en-17'-yl acetate.
Structure
Thumb
Synonyms
ValueSource
(2'r,4'r,8'r,9'r,10'r,14's,17'r)-2',3,4,8',10',14',18',18'-Octamethyl-5-oxo-5H-5'-oxaspiro[furan-2,6'-pentacyclo[11.8.0.0,.0,.0,]henicosan]-1'(13')-en-17'-yl acetic acidGenerator
Chemical FormulaC33H48O5
Average Mass524.7420 Da
Monoisotopic Mass524.35017 Da
IUPAC Name(2S,2'R,4'R,8'R,9'R,10'R,14'S,17'R,19'S)-2',3,4,8',10',14',18',18'-octamethyl-5-oxo-5H-5'-oxaspiro[furan-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosan]-1'(13')-en-17'-yl acetate
Traditional Name(2S,2'R,4'R,8'R,9'R,10'R,14'S,17'R,19'S)-2',3,4,8',10',14',18',18'-octamethyl-5-oxo-5'-oxaspiro[furan-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosan]-1'(13')-en-17'-yl acetate
CAS Registry NumberNot Available
SMILES
C[C@@H]1CC2(OC(=O)C(C)=C2C)O[C@@H]2C[C@@]3(C)C4=C(CC[C@]3(C)[C@@H]12)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)C1CC4
InChI Identifier
InChI=1S/C33H48O5/c1-18-16-33(20(3)19(2)28(35)38-33)37-24-17-32(9)23-10-11-25-29(5,6)26(36-21(4)34)13-14-30(25,7)22(23)12-15-31(32,8)27(18)24/h18,24-27H,10-17H2,1-9H3/t18-,24-,25?,26-,27+,30-,31-,32+,33?/m1/s1
InChI KeyPBVCPPSYMGHWMG-KFKYFVHQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Hexagonia apiariaNPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP6ALOGPS
logP6.68ChemAxon
logS-5.8ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity147.38 m³·mol⁻¹ChemAxon
Polarizability62.49 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA006017
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78440930
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584767
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References