hydrate methyl 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 hydrochloride

• ChemBase ID: 107838
• Molecular Formular: C21H29ClN2O4
• Molecular Mass: 408.91896
• Monoisotopic Mass: 408.1815851
• SMILES: O.Cl.COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5c4cccc5)C3CC12
• Canonical SMILES: COC(=O)C1C(O)CCC2C1CC1N(C2)CCc2c1[nH]c1c2cccc1.O.Cl
• InChI: InChI=1S/C21H26N2O3.ClH.H2O/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;;/h2-5,12,15,17-19,22,24H,6-11H2,1H3;1H;1H2
• InChIKey: XUMWCHYKGZMCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate methyl 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 hydrochloride
• IUPAC Traditional name: pseudoyohimbine hydrate hydrochloride
• Synonyms: CORYNANTHEIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 483-10-3
• EC Number: 207-590-0
• PubChem SID: 162093932
• PubChem CID: 44135489

CALCULATED PROPERTIES

• Acid pKa: 14.676982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09948015
• LogD (pH = 7.4): 1.7400687
• Log P: 2.0986583
• Molar Refractivity: 99.631 cm^3
• Polarizability: 40.114906 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true