(1R,11S,18S,20R,21R,22S)-4,5-dimethoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2(7),3,5,14-tetraen-9-one hydrate

• ChemBase ID: 119345
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: [C@@]123[C@H]4N(c5c1cc(c(c5)OC)OC)C(=O)C[C@H]1[C@@H]4[C@@H]4C(=CCO1)CN([C@@H]2C4)CC3.O
• Canonical SMILES: COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2.O
• InChI: InChI=1S/C23H26N2O4.H2O/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;1H2/t13-,18-,19-,21-,22-,23+;/m0./s1
• InChIKey: IEJIBKWJYHZFNW-SUJBTXFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,18S,20R,21R,22S)-4,5-dimethoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.0^1,^1^8.0^2,^7.0^8,^2^2.0^1^1,^2^1.0^1^5,^2^0]tetracosa-2(7),3,5,14-tetraen-9-one hydrate
• IUPAC Traditional name: brucine hydrate
• Synonyms: (4aR,4a1R,5aS,8aR,8a1S,15aS)-10,11-dimethoxy-4a1,5,5a,7,8,8a1,15,15a-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14(4aH)-one hydrate

Database IDs

• PubChem SID: 162107532
• PubChem CID: 16212366

CALCULATED PROPERTIES

• Acid pKa: 17.238964
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5058765
• LogD (pH = 7.4): -0.84809655
• Log P: 0.6111788
• Molar Refractivity: 107.4341 cm^3
• Polarizability: 41.799164 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Genuine Natural Compounds