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

• ChemBase ID: 188062
• Molecular Formular: C19H32N2O3
• Molecular Mass: 336.46898
• Monoisotopic Mass: 336.24129289
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCCN(C)C
• Canonical SMILES: CN(CCNCC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C)C
• InChI: InChI=1S/C19H32N2O3/c1-12-6-5-7-18(2)10-14-15(16-19(12,18)24-16)13(17(22)23-14)11-20-8-9-21(3)4/h12-16,20H,5-11H2,1-4H3/t12-,13?,14+,15+,16-,18+,19-/m0/s1
• InChIKey: GGYOTCZVVQRMSK-RWKTXVOJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243972
• PubChem CID: 16396954

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6559927
• LogD (pH = 7.4): -0.5409289
• Log P: 1.6745491
• Molar Refractivity: 92.0461 cm^3
• Polarizability: 37.321224 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds