(2S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(13),7,14,19-tetraen-12-one hydrobromide

• ChemBase ID: 216702
• Molecular Formular: C17H18BrNO5
• Molecular Mass: 396.23252
• Monoisotopic Mass: 395.03683468
• SMILES: [C@@H]12c3c(C(=O)O[C@@H]1[C@H](C=C1C2N(CC1)C)O)cc1c(c3)OCO1.Br
• Canonical SMILES: CN1CCC2=C[C@@H]([C@@H]3[C@H](C12)c1cc2OCOc2cc1C(=O)O3)O.Br
• InChI: InChI=1S/C17H17NO5.BrH/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16;/h4-6,11,14-16,19H,2-3,7H2,1H3;1H/t11-,14-,15?,16-;/m0./s1
• InChIKey: JXIXDPWKBCBXEY-JBEZRICTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.0^2,^1^0.0^3,^7.0^1^5,^1^9]icosa-1(13),7,14,19-tetraen-12-one hydrobromide
• IUPAC Traditional name: (2S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.0^2,^1^0.0^3,^7.0^1^5,^1^9]icosa-1(13),7,14,19-tetraen-12-one hydrobromide

Database IDs

• PubChem SID: 164272612
• PubChem CID: 52994236

CALCULATED PROPERTIES

• Acid pKa: 13.763995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3736502
• LogD (pH = 7.4): 0.30778068
• Log P: 0.73316056
• Molar Refractivity: 81.391 cm^3
• Polarizability: 31.70787 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr
• Classification: Genuine Natural Compounds