(3aR,8aR,9aR)-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 195117
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCCc1nc[nH]c1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCc1c[nH]cn1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C20H29N3O2/c1-13-4-3-6-20(2)9-18-15(8-17(13)20)16(19(24)25-18)11-21-7-5-14-10-22-12-23-14/h10,12,15-18,21H,1,3-9,11H2,2H3,(H,22,23)/t15-,16?,17?,18-,20-/m1/s1
• InChIKey: LIPXWZPIPQPEAZ-MQCWRJJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164251027
• PubChem CID: 16398502

CALCULATED PROPERTIES

• Acid pKa: 14.453923
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5819708
• LogD (pH = 7.4): 0.129711
• Log P: 2.1857357
• Molar Refractivity: 96.3454 cm^3
• Polarizability: 38.23565 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds