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

• ChemBase ID: 195069
• Molecular Formular: C32H43NO5
• Molecular Mass: 521.68752
• Monoisotopic Mass: 521.31412348
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CNC(C(=O)OC)Cc1ccccc1)C
• Canonical SMILES: COC(=O)C(Cc1ccccc1)NCc1occc1CC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@]2(C)C(=O)OC
• InChI: InChI=1S/C32H43NO5/c1-22-12-15-28-31(2,17-9-18-32(28,3)30(35)37-5)25(22)14-13-24-16-19-38-27(24)21-33-26(29(34)36-4)20-23-10-7-6-8-11-23/h6-8,10-11,16,19,25-26,28,33H,1,9,12-15,17-18,20-21H2,2-5H3/t25-,26?,28?,31+,32-/m0/s1
• InChIKey: VBZABTLPKKERQO-GZQCABBBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250979
• PubChem CID: 15454454

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.4874234
• LogD (pH = 7.4): 6.6067047
• Log P: 6.6084585
• Molar Refractivity: 147.8653 cm^3
• Polarizability: 58.57687 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds