(1R,14R,24S)-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene

• ChemBase ID: 129275
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: CN1CCc2cc3c(cc2[C@@H]2[C@H]1c1c([C@H](O2)OC)c2c(cc1)OCO2)OCO3
• Canonical SMILES: CO[C@H]1O[C@@H]2c3cc4OCOc4cc3CCN([C@@H]2c2c1c1OCOc1cc2)C
• InChI: InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1
• InChIKey: XRBIHOLQAKITPP-SBHAEUEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,14R,24S)-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.0^2,^1^0.0^4,^8.0^1^5,^2^3.0^1^8,^2^2]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene
• IUPAC Traditional name: rhoeadine
• Synonyms: Rheadine; Rhoeadin; Rhoeadine

Database IDs

• CAS Number: 2718-25-4
• PubChem SID: 162223569
• PubChem CID: 197775
• Wikipedia Title: Rhoeadine

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.282779
• LogD (pH = 7.4): 3.0038636
• Log P: 3.0281596
• Molar Refractivity: 98.7763 cm^3
• Polarizability: 39.134567 Å^3
• Polar Surface Area: 58.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.45 g/cm3