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

• ChemBase ID: 201336
• Molecular Formular: C27H41NO5
• Molecular Mass: 459.61814
• Monoisotopic Mass: 459.29847342
• SMILES: C12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)C1CCc1c(occ1)CN(CC(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)CN(Cc1occc1CCC1C(=C)CCC2C1(C)CCC[C@]2(C)C(=O)OC)C
• InChI: InChI=1S/C27H41NO5/c1-7-32-24(29)18-28(5)17-22-20(13-16-33-22)10-11-21-19(2)9-12-23-26(21,3)14-8-15-27(23,4)25(30)31-6/h13,16,21,23H,2,7-12,14-15,17-18H2,1,3-6H3/t21?,23?,26?,27-/m0/s1
• InChIKey: ZWANHAMRZWYVDW-OMTNCMGPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257246
• PubChem CID: 16399834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.625676
• LogD (pH = 7.4): 5.111647
• Log P: 5.123224
• Molar Refractivity: 128.7957 cm^3
• Polarizability: 50.827095 Å^3
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds