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

• ChemBase ID: 188181
• Molecular Formular: C23H31NO4
• Molecular Mass: 385.49654
• Monoisotopic Mass: 385.22530848
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNCC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C23H31NO4/c1-14-7-6-10-22(2)11-18-19(20-23(14,22)28-20)16(21(25)27-18)13-24-12-15-8-4-5-9-17(15)26-3/h4-5,8-9,14,16,18-20,24H,6-7,10-13H2,1-3H3/t14-,16?,18+,19+,20-,22+,23-/m0/s1
• InChIKey: FOEBWTIHOHDNTR-YZWFDSFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-({[(2-methoxyphenyl)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-({[(2-methoxyphenyl)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: 164244091
• PubChem CID: 16396995

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2797915
• LogD (pH = 7.4): 1.8636235
• Log P: 3.2227063
• Molar Refractivity: 105.1028 cm^3
• Polarizability: 42.37792 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds