bis((1R)-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 heptahydrate

• ChemBase ID: 294957
• Molecular Formular: C46H68N4O19S
• Molecular Mass: 1013.11252
• Monoisotopic Mass: 1012.41984698
• SMILES: COc1cc2c(cc1OC)N1C3[C@@]42CCN2C4CC4C3C(CC1=O)OCC=C4C2.COc1cc2c(cc1OC)N1C3[C@@]42CCN2C4CC4C3C(CC1=O)OCC=C4C2.O.O.O.O.O.O.O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.COc1cc2c(cc1OC)N1C3[C@@]42CCN2C4CC4C3C(CC1=O)OCC=C4C2.COc1cc2c(cc1OC)N1C3[C@@]42CCN2C4CC4C3C(CC1=O)OCC=C4C2.O.O.O.O.O.O.O
• InChI: InChI=1S/2C23H26N2O4.H2O4S.7H2O/c2*1-27-16-8-14-15(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;;;;;;;/h2*3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4);7*1H2/t2*13?,18?,19?,21?,22?,23-;;;;;;;;/m11......../s1
• InChIKey: PPJIVFYMRNHHTJ-JXQDOQTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((1R)-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 heptahydrate
• IUPAC Traditional name: bis((1R)-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 heptahydrate
• Synonyms: Brucine sulfate heptahydrate, ACS; Brucine sulfate hydrate; 硫酸二甲基马钱子碱酯七水合物,ACS; 硫酸二甲基马钱子碱酯水合物

Database IDs

• CAS Number: 60583-39-3; 652154-10-4
• EC Number: 225-432-9
• MDL Number: MFCD00013472; MFCD00150159
• Merck Index: 141455
• PubChem SID: 180680488
• PubChem CID: 73994960

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: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 180°C dec.; 191-196°C dec.

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Highly toxic (T+)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: I
• Risk Statements: 26/28-52/53
• Safety Statements: 13-45-61
• TSCA Listed: 否; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H300-H330-H402-H412
• GHS Precautionary statements: P260-P301+P310-P304+P340-P320-P330-P405-P501A

Product Information

• Purity: 98% (dry wt.), water <13%