methyl 3-bromo-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate hydrobromide

• ChemBase ID: 112135
• Molecular Formular: C21H26Br2N2O3
• Molecular Mass: 514.25074
• Monoisotopic Mass: 512.0310167
• SMILES: Br.COC(=O)C1C(O)CCC2CN3CCc4c(C3CC12)n(Br)c1c4cccc1
• Canonical SMILES: COC(=O)C1C(O)CCC2C1CC1N(C2)CCc2c1n(Br)c1c2cccc1.Br
• InChI: InChI=1S/C21H25BrN2O3.BrH/c1-27-21(26)19-15-10-17-20-14(13-4-2-3-5-16(13)24(20)22)8-9-23(17)11-12(15)6-7-18(19)25;/h2-5,12,15,17-19,25H,6-11H2,1H3;1H
• InChIKey: OAGJRKLXKYPXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate hydrobromide
• IUPAC Traditional name: methyl 3-bromo-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate hydrobromide
• Synonyms: BROMO YOHIMBINE HYDROBROMIDE

Database IDs

• PubChem SID: 162106617
• PubChem CID: 44135408

CALCULATED PROPERTIES

• Acid pKa: 14.685777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3704089
• LogD (pH = 7.4): 1.9992393
• Log P: 2.3418024
• Molar Refractivity: 108.9769 cm^3
• Polarizability: 43.056747 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222691

MP Biomedicals Rare Chemical collection