(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

• ChemBase ID: 202074
• Molecular Formular: C21H33NO3
• Molecular Mass: 347.49162
• Monoisotopic Mass: 347.24604392
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CC(CCC3)C)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: CC1CCCN(C1)CC1C(=O)O[C@@]23[C@H]1CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C21H33NO3/c1-13-5-4-10-22(11-13)12-15-17-7-6-14(2)16-8-9-20(3)19(25-20)21(16,17)24-18(15)23/h13-17,19H,4-12H2,1-3H3/t13?,14-,15?,16+,17+,19-,20-,21-/m1/s1
• InChIKey: UVGULDLZIGGMGP-KMGDIQEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one
• IUPAC Traditional name: (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one

Database IDs

• PubChem SID: 164257984
• PubChem CID: 16399988

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.04044604
• LogD (pH = 7.4): 1.2306536
• Log P: 3.3491716
• Molar Refractivity: 96.0432 cm^3
• Polarizability: 38.74728 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds