Np mrd loader

Record Information
Version2.0
Created at2022-09-05 17:26:53 UTC
Updated at2022-09-05 17:26:53 UTC
NP-MRD IDNP0217182
Secondary Accession NumbersNone
Natural Product Identification
Common Name[3,4,5-tris(acetyloxy)-6-{[1-(5-ethyl-6-methylhept-3-en-2-yl)-9a,11a-dimethyl-4-oxo-1h,2h,3h,3ah,3bh,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxan-2-yl]methyl hexadecanoate
Description[3,4,5-Tris(acetyloxy)-6-{[14-(5-ethyl-6-methylhept-3-en-2-yl)-2,15-dimethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoate belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. [3,4,5-Tris(acetyloxy)-6-{[14-(5-ethyl-6-methylhept-3-en-2-yl)-2,15-dimethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
[3,4,5-Tris(acetyloxy)-6-{[14-(5-ethyl-6-methylhept-3-en-2-yl)-2,15-dimethyl-9-oxotetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoic acidGenerator
[3,4,5-Tris(acetyloxy)-6-{[14-(5-ethyl-6-methylhept-3-en-2-yl)-2,15-dimethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoic acidGenerator
Chemical FormulaC57H92O11
Average Mass953.3520 Da
Monoisotopic Mass952.66396 Da
IUPAC Name[3,4,5-tris(acetyloxy)-6-{[14-(5-ethyl-6-methylhept-3-en-2-yl)-2,15-dimethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoate
Traditional Name[3,4,5-tris(acetyloxy)-6-{[14-(5-ethyl-6-methylhept-3-en-2-yl)-2,15-dimethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4C(=O)C=C3C2)C(C)C=CC(CC)C(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChI Identifier
InChI=1S/C57H92O11/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-50(62)63-36-49-52(64-39(6)58)53(65-40(7)59)54(66-41(8)60)55(68-49)67-44-30-32-56(9)43(34-44)35-48(61)51-46-29-28-45(57(46,10)33-31-47(51)56)38(5)26-27-42(12-2)37(3)4/h26-27,35,37-38,42,44-47,49,51-55H,11-25,28-34,36H2,1-10H3
InChI KeyBOOPDUBIBNLJCV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassStigmastanes and derivatives
Direct ParentStigmastanes and derivatives
Alternative Parents
Substituents
  • C24-propyl-sterol-skeleton
  • Stigmastane-skeleton
  • Triterpenoid
  • Steroidal glycoside
  • Oxosteroid
  • Saccharolipid
  • 7-oxosteroid
  • Delta-5-steroid
  • Tetracarboxylic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Cyclohexenone
  • Monosaccharide
  • Oxane
  • Carboxylic acid ester
  • Ketone
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • 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
logP8.44ALOGPS
logP13.39ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)17.3ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area140.73 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity264.99 m³·mol⁻¹ChemAxon
Polarizability114.81 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 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]