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

• ChemBase ID: 202666
• Molecular Formular: C27H39NO5
• Molecular Mass: 457.60226
• Monoisotopic Mass: 457.28282335
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN(Cc1cc(c(cc1)OC)OC)CCCO
• Canonical SMILES: OCCCN(CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H39NO5/c1-18-7-5-10-27(2)15-25-20(14-22(18)27)21(26(30)33-25)17-28(11-6-12-29)16-19-8-9-23(31-3)24(13-19)32-4/h8-9,13,20-22,25,29H,1,5-7,10-12,14-17H2,2-4H3/t20-,21?,22+,25-,27-/m1/s1
• InChIKey: JLMUUZKBHLQEIY-HZKXVJSJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258576
• PubChem CID: 16400288

CALCULATED PROPERTIES

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.933355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24555328
• LogD (pH = 7.4): 1.8593494
• Log P: 3.4232843
• Molar Refractivity: 128.5922 cm^3
• Polarizability: 50.835014 Å^3
• Polar Surface Area: 68.23 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds