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

• ChemBase ID: 188231
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccc3c(c1)OCO3)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C23H29NO5/c1-13-4-3-7-22(2)9-18-19(20-23(13,22)29-20)15(21(25)28-18)11-24-10-14-5-6-16-17(8-14)27-12-26-16/h5-6,8,13,15,18-20,24H,3-4,7,9-12H2,1-2H3/t13-,15?,18+,19+,20-,22+,23-/m0/s1
• InChIKey: JMJAYLXLEBJBLC-MZJCJUPPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244141
• PubChem CID: 16397011

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.060547203
• LogD (pH = 7.4): 1.3669941
• Log P: 3.003611
• Molar Refractivity: 104.4065 cm^3
• Polarizability: 42.34158 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds