(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2(10),3,8,15-tetraene-17,18-diol hydrobromide

• ChemBase ID: 216347
• Molecular Formular: C16H18BrNO4
• Molecular Mass: 368.22242
• Monoisotopic Mass: 367.04192006
• SMILES: [C@H]12c3c(CN4[C@@H]1C(=C[C@@H]([C@H]2O)O)CC4)cc1c(c3)OCO1.Br
• Canonical SMILES: O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3.Br
• InChI: InChI=1S/C16H17NO4.BrH/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19;/h3-5,11,14-16,18-19H,1-2,6-7H2;1H/t11-,14-,15+,16+;/m0./s1
• InChIKey: GBCCTRMMRANLEE-NVJKKXITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.0^2,^1^0.0^4,^8.0^1^5,^1^9]nonadeca-2(10),3,8,15-tetraene-17,18-diol hydrobromide
• IUPAC Traditional name: lycorine hydrobromide

Database IDs

• PubChem SID: 164272257
• PubChem CID: 52994230

CALCULATED PROPERTIES

• Acid pKa: 13.459855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.21449
• LogD (pH = 7.4): -0.46332246
• Log P: 0.16233382
• Molar Refractivity: 76.1816 cm^3
• Polarizability: 29.64153 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr
• Classification: Rare Genuine Natural Compounds