bis((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) sulfuric acid hydrate

• ChemBase ID: 133858
• Molecular Formular: C46H56N4O13S
• Molecular Mass: 905.02084
• Monoisotopic Mass: 904.35645887
• SMILES: COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2.COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2.O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2.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/2C23H26N2O4.H2O4S.H2O/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);1H2/t2*13-,18-,19-,21-,22-,23+;;/m00../s1
• InChIKey: DYCXTLLGAUPAQK-YZWZKZGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((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) sulfuric acid hydrate
• IUPAC Traditional name: bis(brucine) sulfuric acid hydrate
• Synonyms: 10,11-Dimethoxystrychnine sulfate salt; Brucine sulfate salt hydrate; 10,11-二甲氧基马钱子碱 硫酸盐; 马钱子碱 硫酸盐 水合物

Database IDs

• CAS Number: 652154-10-4
• EC Number: 225-432-9
• MDL Number: MFCD00150158
• Beilstein Number: 3875567
• PubChem SID: 24891514; 162228135; 24851296
• PubChem CID: 16211422

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

• Melting Point: ~185 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -28±1°, c = 1% in H2O (dry matter)

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1544
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/28-52/53
• Safety Statements: 13-45-61
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H330-H412
• GHS Precautionary statements: P260-P264-P273-P284-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1544 6.1/PG 2

Product Information

• Purity: ≥98.0% (TLC)
• Grade: purum
• Linear Formula: (C23H26N2O4)2 · H2SO4