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

• ChemBase ID: 202915
• Molecular Formular: C28H35NO4
• Molecular Mass: 449.5818
• Monoisotopic Mass: 449.25660861
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN(Cc1occc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C)Cc1ccco1
• InChI: InChI=1S/C28H35NO4/c1-19-6-4-12-28(2)15-26-23(14-25(19)28)24(27(30)33-26)18-29(17-22-7-5-13-32-22)16-20-8-10-21(31-3)11-9-20/h5,7-11,13,23-26H,1,4,6,12,14-18H2,2-3H3/t23-,24?,25+,26-,28-/m1/s1
• InChIKey: ACEUHIHDDORUHP-HVRWQOFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258825
• PubChem CID: 16400434

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1882381
• LogD (pH = 7.4): 3.951159
• Log P: 4.9958177
• Molar Refractivity: 127.9748 cm^3
• Polarizability: 50.469326 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds