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

• ChemBase ID: 188008
• Molecular Formular: C18H29NO4
• Molecular Mass: 323.42716
• Monoisotopic Mass: 323.20965841
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCCCO
• Canonical SMILES: OCCCNCC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C18H29NO4/c1-11-5-3-6-17(2)9-13-14(15-18(11,17)23-15)12(16(21)22-13)10-19-7-4-8-20/h11-15,19-20H,3-10H2,1-2H3/t11-,12?,13+,14+,15-,17+,18-/m0/s1
• InChIKey: JTRRPZVFSRBZIV-DQKVCFGOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243918
• PubChem CID: 16396940

CALCULATED PROPERTIES

• Acid pKa: 15.933837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.158141
• LogD (pH = 7.4): -1.1263112
• Log P: 1.0257622
• Molar Refractivity: 85.1847 cm^3
• Polarizability: 34.591232 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds