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

• ChemBase ID: 188461
• Molecular Formular: C21H36N2O3
• Molecular Mass: 364.52214
• Monoisotopic Mass: 364.27259302
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCCN(CC)CC
• Canonical SMILES: CCN(CCNCC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C)CC
• InChI: InChI=1S/C21H36N2O3/c1-5-23(6-2)11-10-22-13-15-17-16(25-19(15)24)12-20(4)9-7-8-14(3)21(20)18(17)26-21/h14-18,22H,5-13H2,1-4H3/t14-,15?,16+,17+,18-,20+,21-/m0/s1
• InChIKey: USZGBQNPODHPSE-BMEYKSJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-({[2-(diethylamino)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-(diethylamino)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: 164244371
• PubChem CID: 16397100

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3982286
• LogD (pH = 7.4): -0.018791083
• Log P: 2.388165
• Molar Refractivity: 101.5433 cm^3
• Polarizability: 41.001945 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds