methyl (1S,4aR,5S)-5-(2-{2-[(diethylamino)methyl]furan-3-yl}ethyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate

• ChemBase ID: 194646
• Molecular Formular: C26H41NO3
• Molecular Mass: 415.60864
• Monoisotopic Mass: 415.30864418
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1occc1CC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@]2(C)C(=O)OC)CC
• InChI: InChI=1S/C26H41NO3/c1-7-27(8-2)18-22-20(14-17-30-22)11-12-21-19(3)10-13-23-25(21,4)15-9-16-26(23,5)24(28)29-6/h14,17,21,23H,3,7-13,15-16,18H2,1-2,4-6H3/t21-,23?,25+,26-/m0/s1
• InChIKey: GTTCYPNRLFPECI-RFUSGTGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,4aR,5S)-5-(2-{2-[(diethylamino)methyl]furan-3-yl}ethyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate
• IUPAC Traditional name: methyl (1S,4aR,5S)-5-(2-{2-[(diethylamino)methyl]furan-3-yl}ethyl)-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylate

Database IDs

• PubChem SID: 164250556
• PubChem CID: 16398353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.789443
• LogD (pH = 7.4): 4.4756694
• Log P: 5.8561544
• Molar Refractivity: 122.6906 cm^3
• Polarizability: 48.223026 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds