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

• ChemBase ID: 192832
• Molecular Formular: C24H33NO5
• Molecular Mass: 415.52252
• Monoisotopic Mass: 415.23587316
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCC2C(=O)O[C@H]3[C@@H]2[C@@H]2O[C@@]42[C@](C3)(C)CCC[C@@H]4C)ccc1OC
• InChI: InChI=1S/C24H33NO5/c1-14-6-5-9-23(2)11-19-20(21-24(14,23)30-21)16(22(26)29-19)13-25-12-15-7-8-17(27-3)18(10-15)28-4/h7-8,10,14,16,19-21,25H,5-6,9,11-13H2,1-4H3/t14-,16?,19+,20+,21-,23+,24-/m0/s1
• InChIKey: KVOCPNUEOLEVNM-XKPVRHFXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248742
• PubChem CID: 16397920

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.008507401
• LogD (pH = 7.4): 1.4012047
• Log P: 3.065035
• Molar Refractivity: 111.566 cm^3
• Polarizability: 44.90512 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds