(1R,16R)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaene-9,21-diol

• ChemBase ID: 131175
• Molecular Formular: C36H38N2O6
• Molecular Mass: 594.69672
• Monoisotopic Mass: 594.27298695
• SMILES: CN1CCc2cc(c3cc2[C@H]1Cc1ccc(cc1)Oc1c2c(cc(c1O)OC)CCN([C@H]2Cc1ccc(c(c1)O3)O)C)OC
• Canonical SMILES: COc1cc2CCN([C@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(c(c2)OC)O)C
• InChI: InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28?/m1/s1
• InChIKey: NGZXDRGWBULKFA-QXPUDEPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,16R)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^8,^2^2.0^2^7,^3^1.0^1^6,^3^4]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaene-9,21-diol
• IUPAC Traditional name: (1R,16R)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^8,^2^2.0^2^7,^3^1.0^1^6,^3^4]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaene-9,21-diol
• Synonyms: Curine; (-)-Bebeerine

Database IDs

• CAS Number: 436-05-5
• EC Number: 207-109-4
• MDL Number: MFCD00083250
• PubChem SID: 162225453; 24891506
• PubChem CID: 253793

CALCULATED PROPERTIES

• Acid pKa: 8.745741
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4557322
• LogD (pH = 7.4): 4.8212194
• Log P: 5.4493103
• Molar Refractivity: 171.15 cm^3
• Polarizability: 65.783714 Å^3
• Polar Surface Area: 83.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

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: 26/27/28
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-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
• Storage Temperature: 2-8°C

Product Information

• Purity: ~95% (TLC)