(3aR,8aR,9aR)-3-({[2-hydroxy-3-(naphthalen-1-yloxy)propyl](methyl)amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one hydrochloride

• ChemBase ID: 196385
• Molecular Formular: C29H38ClNO4
• Molecular Mass: 500.06932
• Monoisotopic Mass: 499.24893638
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN(CC(COc1c2c(ccc1)cccc2)O)C.Cl
• Canonical SMILES: CN(CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C)CC(COc1cccc2c1cccc2)O.Cl
• InChI: InChI=1S/C29H37NO4.ClH/c1-19-8-7-13-29(2)15-27-23(14-25(19)29)24(28(32)34-27)17-30(3)16-21(31)18-33-26-12-6-10-20-9-4-5-11-22(20)26;/h4-6,9-12,21,23-25,27,31H,1,7-8,13-18H2,2-3H3;1H/t21?,23-,24?,25?,27-,29-;/m1./s1
• InChIKey: LMOGRISXJPLBGZ-WVIINEPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-({[2-hydroxy-3-(naphthalen-1-yloxy)propyl](methyl)amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one hydrochloride
• IUPAC Traditional name: (3aR,8aR,9aR)-3-({[2-hydroxy-3-(naphthalen-1-yloxy)propyl](methyl)amino}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one hydrochloride

Database IDs

• PubChem SID: 164252295
• PubChem CID: 52993829

CALCULATED PROPERTIES

• Acid pKa: 14.079656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4476115
• LogD (pH = 7.4): 3.0419877
• Log P: 4.6474876
• Molar Refractivity: 132.8604 cm^3
• Polarizability: 54.005768 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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