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

• ChemBase ID: 206262
• Molecular Formular: C26H37NO4
• Molecular Mass: 427.57628
• Monoisotopic Mass: 427.27225867
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1[C@]3(OC3)CCC[C@@]1(C2)C)CN(C[C@H]([C@H](c1ccccc1)O)C)C
• Canonical SMILES: CN(C[C@H]([C@H](c1ccccc1)O)C)CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C26H37NO4/c1-17(23(28)18-8-5-4-6-9-18)14-27(3)15-20-19-12-22-25(2,13-21(19)31-24(20)29)10-7-11-26(22)16-30-26/h4-6,8-9,17,19-23,28H,7,10-16H2,1-3H3/t17-,19-,20?,21-,22-,23-,25-,26+/m1/s1
• InChIKey: UIRJEEIPORNOGR-IDOJQFLDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262172
• PubChem CID: 16401566

CALCULATED PROPERTIES

• Acid pKa: 14.195699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.039739102
• LogD (pH = 7.4): 1.3246168
• Log P: 3.4249496
• Molar Refractivity: 119.6906 cm^3
• Polarizability: 47.842617 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds