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

• ChemBase ID: 202611
• Molecular Formular: C29H37NO3
• Molecular Mass: 447.60898
• Monoisotopic Mass: 447.27734405
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1([C@@H](C2)C(=C)CCC1)C)CNCCC(c1occc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(c1ccco1)CCNCC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C29H37NO3/c1-19-8-10-21(11-9-19)22(26-7-5-15-32-26)12-14-30-18-24-23-16-25-20(2)6-4-13-29(25,3)17-27(23)33-28(24)31/h5,7-11,15,22-25,27,30H,2,4,6,12-14,16-18H2,1,3H3/t22?,23-,24?,25+,27-,29-/m1/s1
• InChIKey: NWVOLYRDQMXQQP-FLTPZLRQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258521
• PubChem CID: 16400255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4354088
• LogD (pH = 7.4): 3.3485434
• Log P: 5.6354885
• Molar Refractivity: 130.7221 cm^3
• Polarizability: 51.492992 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds