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

• ChemBase ID: 188130
• Molecular Formular: C19H31NO3
• Molecular Mass: 321.45434
• Monoisotopic Mass: 321.23039386
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCC(C)C
• Canonical SMILES: CC(CNCC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C)C
• InChI: InChI=1S/C19H31NO3/c1-11(2)9-20-10-13-15-14(22-17(13)21)8-18(4)7-5-6-12(3)19(18)16(15)23-19/h11-16,20H,5-10H2,1-4H3/t12-,13?,14+,15+,16-,18+,19-/m0/s1
• InChIKey: WETIJPHEISNOPS-RWKTXVOJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244040
• PubChem CID: 16396982

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3268532
• LogD (pH = 7.4): 0.23563275
• Log P: 2.9002078
• Molar Refractivity: 87.7712 cm^3
• Polarizability: 35.793163 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds