(3aR,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl](2-hydroxypropyl)amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 211871
• Molecular Formular: C27H39NO5
• Molecular Mass: 457.60226
• Monoisotopic Mass: 457.28282335
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN(Cc1cc(c(cc1)OC)OC)CC(O)C
• Canonical SMILES: COc1cc(ccc1OC)CN(CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C)CC(O)C
• InChI: InChI=1S/C27H39NO5/c1-17-7-6-10-27(3)13-25-20(12-22(17)27)21(26(30)33-25)16-28(14-18(2)29)15-19-8-9-23(31-4)24(11-19)32-5/h8-9,11,18,20-22,25,29H,1,6-7,10,12-16H2,2-5H3/t18?,20-,21?,22?,25-,27-/m1/s1
• InChIKey: VTQVYQCKURGPRZ-GMAFZAOKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267781
• PubChem CID: 16404122

CALCULATED PROPERTIES

• Acid pKa: 15.286976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5840153
• LogD (pH = 7.4): 2.1820486
• Log P: 3.7798996
• Molar Refractivity: 128.1456 cm^3
• Polarizability: 50.835014 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds