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

• ChemBase ID: 189106
• Molecular Formular: C26H40ClNO5
• Molecular Mass: 482.0525
• Monoisotopic Mass: 481.25950107
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CNCCC(=O)OC)C.Cl
• Canonical SMILES: COC(=O)CCNCc1occc1CC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@]2(C)C(=O)OC.Cl
• InChI: InChI=1S/C26H39NO5.ClH/c1-18-7-10-22-25(2,13-6-14-26(22,3)24(29)31-5)20(18)9-8-19-12-16-32-21(19)17-27-15-11-23(28)30-4;/h12,16,20,22,27H,1,6-11,13-15,17H2,2-5H3;1H/t20-,22?,25+,26-;/m0./s1
• InChIKey: AIAACALCRLVNBV-YUYCGNNQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245016
• PubChem CID: 52993637

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2781386
• LogD (pH = 7.4): 4.002798
• Log P: 4.620381
• Molar Refractivity: 123.4518 cm^3
• Polarizability: 48.98732 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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