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

• ChemBase ID: 188871
• Molecular Formular: C24H38ClNO4
• Molecular Mass: 440.01582
• Monoisotopic Mass: 439.24893638
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CNCCO)C.Cl
• Canonical SMILES: OCCNCc1occc1CC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@]2(C)C(=O)OC.Cl
• InChI: InChI=1S/C24H37NO4.ClH/c1-17-6-9-21-23(2,11-5-12-24(21,3)22(27)28-4)19(17)8-7-18-10-15-29-20(18)16-25-13-14-26;/h10,15,19,21,25-26H,1,5-9,11-14,16H2,2-4H3;1H/t19-,21?,23+,24-;/m0./s1
• InChIKey: VRPALJSOOJVHSP-CGLQPVKHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244781
• PubChem CID: 52993629

CALCULATED PROPERTIES

• Acid pKa: 15.601517
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6668994
• LogD (pH = 7.4): 3.3978596
• Log P: 4.069389
• Molar Refractivity: 114.191 cm^3
• Polarizability: 45.15355 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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