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

• ChemBase ID: 188455
• Molecular Formular: C19H31NO5
• Molecular Mass: 353.45314
• Monoisotopic Mass: 353.2202231
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCC(OC)OC
• Canonical SMILES: COC(CNCC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C)OC
• InChI: InChI=1S/C19H31NO5/c1-11-6-5-7-18(2)8-13-15(16-19(11,18)25-16)12(17(21)24-13)9-20-10-14(22-3)23-4/h11-16,20H,5-10H2,1-4H3/t11-,12?,13+,15+,16-,18+,19-/m0/s1
• InChIKey: NMLGIVQHCMERBC-BAJBWGSLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244365
• PubChem CID: 16397096

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.98691034
• LogD (pH = 7.4): 0.6486548
• Log P: 1.8878316
• Molar Refractivity: 90.8516 cm^3
• Polarizability: 37.215214 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds