(3aR,4aS,8aR,9aR)-3-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl](methyl)amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 203354
• Molecular Formular: C24H33NO4
• Molecular Mass: 399.52312
• Monoisotopic Mass: 399.24095854
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN(CC(c1ccc(cc1)O)O)C
• Canonical SMILES: CN(CC(c1ccc(cc1)O)O)CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C24H33NO4/c1-15-5-4-10-24(2)12-22-18(11-20(15)24)19(23(28)29-22)13-25(3)14-21(27)16-6-8-17(26)9-7-16/h6-9,18-22,26-27H,1,4-5,10-14H2,2-3H3/t18-,19?,20+,21?,22-,24-/m1/s1
• InChIKey: OBTXHSTWEOYBKT-FQUXWOMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-3-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl](methyl)amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,4aS,8aR,9aR)-3-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl](methyl)amino}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164259264
• PubChem CID: 16400687

CALCULATED PROPERTIES

• Acid pKa: 9.566135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31703153
• LogD (pH = 7.4): 1.9708388
• Log P: 3.0791223
• Molar Refractivity: 112.4515 cm^3
• Polarizability: 44.55755 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds