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

• ChemBase ID: 195036
• Molecular Formular: C19H31NO4
• Molecular Mass: 337.45374
• Monoisotopic Mass: 337.22530848
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNC(CO)CC
• Canonical SMILES: CCC(NCC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C)CO
• InChI: InChI=1S/C19H31NO4/c1-4-12(10-21)20-9-13-15-14(23-17(13)22)8-18(3)7-5-6-11(2)19(18)16(15)24-19/h11-16,20-21H,4-10H2,1-3H3/t11-,12?,13?,14+,15+,16-,18+,19-/m0/s1
• InChIKey: NYMVCEGUDVJZHD-NZKOZEAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250946
• PubChem CID: 16398481

CALCULATED PROPERTIES

• Acid pKa: 15.120993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2766219
• LogD (pH = 7.4): -0.23011565
• Log P: 1.9049
• Molar Refractivity: 89.2621 cm^3
• Polarizability: 36.4277 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