(8'E,10'S,11'R,12'S,13'R,14'R,15'R,16'S,17'S,18'E,20'Z)-4'-ethoxy-2',14',16'-trihydroxy-10'-methoxy-3',11',13',15',17',21'-hexamethyl-4,6',22',28'-tetraoxo-7'-oxa-23'-azaspiro[1,3-dioxolane-2,26'-tricyclo[22.3.1.05,27]octacosane]-1',3',5'(27'),8',18',20',24'-heptaen-12'-yl acetate

• ChemBase ID: 212781
• Molecular Formular: C39H49NO14
• Molecular Mass: 755.80466
• Monoisotopic Mass: 755.31530525
• SMILES: C12(c3c4c(c(c(c3C(=O)C(=C1)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@H]([C@H](/C=C/OC4=O)OC)C)OC(=O)C)C)O)C)O)C)/C)O)C)OCC)OC(=O)CO2
• Canonical SMILES: CCOc1c(C)c(O)c2c3c1C(=O)O/C=C/[C@H](OC)[C@H](C)[C@@H](OC(=O)C)[C@H](C)[C@H](O)[C@H](C)[C@H]([C@H](/C=C/C=C(\C(=O)NC(=CC13OCC(=O)O1)C2=O)/C)C)O
• InChI: InChI=1S/C39H49NO14/c1-10-50-36-23(7)33(45)28-30-29(36)38(48)51-15-14-26(49-9)20(4)35(53-24(8)41)22(6)32(44)21(5)31(43)18(2)12-11-13-19(3)37(47)40-25(34(28)46)16-39(30)52-17-27(42)54-39/h11-16,18,20-22,26,31-32,35,43-45H,10,17H2,1-9H3,(H,40,47)/b12-11+,15-14+,19-13-/t18-,20+,21+,22+,26-,31-,32+,35+,39?/m0/s1
• InChIKey: SIOBTMKTAJLAPU-RJEYTVQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8'E,10'S,11'R,12'S,13'R,14'R,15'R,16'S,17'S,18'E,20'Z)-4'-ethoxy-2',14',16'-trihydroxy-10'-methoxy-3',11',13',15',17',21'-hexamethyl-4,6',22',28'-tetraoxo-7'-oxa-23'-azaspiro[1,3-dioxolane-2,26'-tricyclo[22.3.1.0^5,^2^7]octacosane]-1',3',5'(27'),8',18',20',24'-heptaen-12'-yl acetate
• IUPAC Traditional name: (8'E,10'S,11'R,12'S,13'R,14'R,15'R,16'S,17'S,18'E,20'Z)-4'-ethoxy-2',14',16'-trihydroxy-10'-methoxy-3',11',13',15',17',21'-hexamethyl-4,6',22',28'-tetraoxo-7'-oxa-23'-azaspiro[1,3-dioxolane-2,26'-tricyclo[22.3.1.0^5,^2^7]octacosane]-1',3',5'(27'),8',18',20',24'-heptaen-12'-yl acetate

Database IDs

• PubChem SID: 164268691
• PubChem CID: 16404655

CALCULATED PROPERTIES

• Acid pKa: 9.132939
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): 3.9638553
• LogD (pH = 7.4): 3.9560661
• Log P: 3.9639556
• Molar Refractivity: 197.1034 cm^3
• Polarizability: 75.47879 Å^3
• Polar Surface Area: 213.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds