(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 188240
• Molecular Formular: C21H33NO3
• Molecular Mass: 347.49162
• Monoisotopic Mass: 347.24604392
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)CC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C21H33NO3/c1-13-6-5-9-22(11-13)12-15-17-16(24-19(15)23)10-20(3)8-4-7-14(2)21(20)18(17)25-21/h13-18H,4-12H2,1-3H3/t13?,14-,15?,16+,17+,18-,20+,21-/m0/s1
• InChIKey: CSUXALKSMYDBAB-YBCRAEQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164244150
• PubChem CID: 16397015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.14756167
• LogD (pH = 7.4): 1.0819267
• Log P: 3.2542915
• Molar Refractivity: 95.9353 cm^3
• Polarizability: 38.74728 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds