(3aR,4aR,5R,8aR,9aR)-3-({[2-hydroxy-3-(naphthalen-1-yloxy)propyl](methyl)amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 205635
• Molecular Formular: C29H37NO5
• Molecular Mass: 479.60778
• Monoisotopic Mass: 479.26717329
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1[C@]3(OC3)CCC[C@@]1(C2)C)CN(CC(COc1c2c(ccc1)cccc2)O)C
• Canonical SMILES: OC(CN(CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCC[C@]21OC2)C)COc1cccc2c1cccc2
• InChI: InChI=1S/C29H37NO5/c1-28-11-6-12-29(18-34-29)26(28)13-22-23(27(32)35-25(22)14-28)16-30(2)15-20(31)17-33-24-10-5-8-19-7-3-4-9-21(19)24/h3-5,7-10,20,22-23,25-26,31H,6,11-18H2,1-2H3/t20?,22-,23?,25-,26-,28-,29+/m1/s1
• InChIKey: NZWFCXYFICLASO-YVUSCCRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aR,5R,8aR,9aR)-3-({[2-hydroxy-3-(naphthalen-1-yloxy)propyl](methyl)amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,4aR,5R,8aR,9aR)-3-({[2-hydroxy-3-(naphthalen-1-yloxy)propyl](methyl)amino}methyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164261545
• PubChem CID: 16401419

CALCULATED PROPERTIES

• Acid pKa: 14.079656
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.59484
• LogD (pH = 7.4): 2.1892128
• Log P: 3.7947197
• Molar Refractivity: 132.7986 cm^3
• Polarizability: 54.18848 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds