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

• ChemBase ID: 201200
• Molecular Formular: C31H41NO5
• Molecular Mass: 507.66094
• Monoisotopic Mass: 507.29847342
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(CN(C(=O)c2ccc(cc2)OC)C)occ1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1occc1CC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@]2(C)C(=O)OC)C
• InChI: InChI=1S/C31H41NO5/c1-21-8-15-27-30(2,17-7-18-31(27,3)29(34)36-6)25(21)14-11-22-16-19-37-26(22)20-32(4)28(33)23-9-12-24(35-5)13-10-23/h9-10,12-13,16,19,25,27H,1,7-8,11,14-15,17-18,20H2,2-6H3/t25-,27?,30+,31-/m0/s1
• InChIKey: MOVBUDQPVJFVRW-PFSXMSLYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257110
• PubChem CID: 16399801

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.065936
• LogD (pH = 7.4): 6.065936
• Log P: 6.065936
• Molar Refractivity: 144.5983 cm^3
• Polarizability: 56.11003 Å^3
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds