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

• ChemBase ID: 189419
• Molecular Formular: C30H42ClNO3
• Molecular Mass: 500.11238
• Monoisotopic Mass: 499.28532189
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CNCCc1ccccc1)C.Cl
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CNCCc1ccccc1)C.Cl
• InChI: InChI=1S/C30H41NO3.ClH/c1-22-11-14-27-29(2,17-8-18-30(27,3)28(32)33-4)25(22)13-12-24-16-20-34-26(24)21-31-19-15-23-9-6-5-7-10-23;/h5-7,9-10,16,20,25,27,31H,1,8,11-15,17-19,21H2,2-4H3;1H/t25-,27?,29+,30-;/m0./s1
• InChIKey: QVSGCMFLLNMKCS-IQMQCUBISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245329
• PubChem CID: 52993653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8636177
• LogD (pH = 7.4): 5.475395
• Log P: 6.772625
• Molar Refractivity: 137.2663 cm^3
• Polarizability: 54.07023 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds