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

• ChemBase ID: 193497
• Molecular Formular: C21H34N2O4
• Molecular Mass: 378.50566
• Monoisotopic Mass: 378.25185758
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCN1CCOCC1)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C21H34N2O4/c1-14-4-3-5-20(2)12-16-17(18-21(14,20)27-18)15(19(24)26-16)13-22-6-7-23-8-10-25-11-9-23/h14-18,22H,3-13H2,1-2H3/t14-,15?,16+,17+,18-,20+,21-/m0/s1
• InChIKey: GLFLDVXDEXQVAL-BMEYKSJCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249407
• PubChem CID: 16398115

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.765374
• LogD (pH = 7.4): -0.6454596
• Log P: 1.4560486
• Molar Refractivity: 101.1206 cm^3
• Polarizability: 40.980263 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds