1.02010-04-08 22:04:36 UTC2018-05-28 22:07:02 UTCFDB000518(3b,4b,5a,24Z)-4-Methylstigmasta-7,24(28)-dien-3-olConstituent of Calendula officinalis (pot marigold).(3b,4b,5a,24Z)-4-Methylstigmasta-7,24(28)-dien-3-ol(3beta,4beta,5alpha,24Z)-4-Methylstigmasta-7,24(28)-dien-3-olC30H50O426.7174426.3861662222,6,15-trimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol14-[(5E)-5-isopropylhept-5-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol21490-23-3C\C=C(/CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C)C(C)CInChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8+LPZCCMIISIBREI-GZIVZEMBSA-N 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.Stigmastanes and derivativesOrganic compoundsLipids and lipid-like moleculesSteroids and steroid derivativesStigmastanes and derivativesAliphatic homopolycyclic compounds3-hydroxy delta-7-steroidsCyclic alcohols and derivativesDelta-7-steroidsHydrocarbon derivativesSecondary alcoholsTriterpenoids3-hydroxy-delta-7-steroid3-hydroxysteroidAlcoholAliphatic homopolycyclic compoundCyclic alcoholDelta-7-steroidHydrocarbon derivativeHydroxysteroidOrganic oxygen compoundOrganooxygen compoundSecondary alcoholStigmastane-skeletonTriterpenoidlogp7.85logs-6.75solubility7.56e-05 g/lmelting_pointMp 165°logp7.8pka_strongest_acidic18.96pka_strongest_basic-1.1iupac2,6,15-trimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-olaverage_mass426.7174mono_mass426.386166222smilesC\C=C(/CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C)C(C)CformulaC30H50OinchiInChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8+inchikeyLPZCCMIISIBREI-GZIVZEMBSA-Npolar_surface_area20.23refractivity135.09polarizability54rotatable_bond_count5acceptor_count1donor_count1physiological_charge0formal_charge0Specdb::CMs22675Specdb::CMs41343Specdb::CMs136232Specdb::CMs143966Specdb::MsMs81522Specdb::MsMs81523Specdb::MsMs81524Specdb::MsMs142644Specdb::MsMs142645Specdb::MsMs142646Specdb::MsMs2668612Specdb::MsMs2668613Specdb::MsMs2668614Specdb::MsMs3013274Specdb::MsMs3013275Specdb::MsMs3013276