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

• ChemBase ID: 218336
• Molecular Formular: C30H44N2O5
• Molecular Mass: 512.68076
• Monoisotopic Mass: 512.32502252
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN(Cc1c(ccc(c1)OC)OC)CCN1CCOCC1
• Canonical SMILES: COc1ccc(cc1CN(CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C)CCN1CCOCC1)OC
• InChI: InChI=1S/C30H44N2O5/c1-21-6-5-9-30(2)18-28-24(17-26(21)30)25(29(33)37-28)20-32(11-10-31-12-14-36-15-13-31)19-22-16-23(34-3)7-8-27(22)35-4/h7-8,16,24-26,28H,1,5-6,9-15,17-20H2,2-4H3/t24-,25?,26?,28-,30-/m1/s1
• InChIKey: TZFPNBBHWXEWSL-WMUIIHJLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274246
• PubChem CID: 16408307

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.041454
• LogD (pH = 7.4): 2.810729
• Log P: 3.8535707
• Molar Refractivity: 144.5281 cm^3
• Polarizability: 57.228386 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds