(1R,18S,20R,21R)-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 sulfuric acid hydrate

• ChemBase ID: 313088
• Molecular Formular: C23H30N2O9S
• Molecular Mass: 510.5573
• Monoisotopic Mass: 510.16720155
• SMILES: O=C1CC2OCC=C3CN4CC[C@]56C(N1c1c6cc(OC)c(OC)c1)[C@H]2[C@H]3C[C@H]45.S(=O)(=O)(O)O.O
• Canonical SMILES: OS(=O)(=O)O.COc1cc2c(cc1OC)N1C3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3C(CC1=O)OCC=C4C2.O
• InChI: InChI=1S/C23H26N2O4.H2O4S.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;1-5(2,3)4;/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4);1H2/t13-,18?,19-,21-,22?,23+;;/m0../s1
• InChIKey: CUPIRWMKFNPKKM-HZJBNZOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,18S,20R,21R)-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 sulfuric acid hydrate
• IUPAC Traditional name: brucine sulfuric acid hydrate
• Synonyms: brucine

Database IDs

• CAS Number: 652154-10-4

CALCULATED PROPERTIES

• 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: false
• Acid pKa: 17.238964
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5058765

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: sulphate sulph