(1R,5S,12R,13R)-13-bromo-15-hydroxy-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one

• ChemBase ID: 182654
• Molecular Formular: C19H27BrO3
• Molecular Mass: 383.31988
• Monoisotopic Mass: 382.11435672
• SMILES: [C@@]123[C@@]([C@H](CC4C1CC[C@]1(C4CCC1=O)C)OC2)(CC(CC3)O)Br
• Canonical SMILES: OC1CC[C@]23[C@@](C1)(Br)[C@@H](OC2)CC1C3CC[C@]2(C1CCC2=O)C
• InChI: InChI=1S/C19H27BrO3/c1-17-6-5-14-12(13(17)2-3-15(17)22)8-16-19(20)9-11(21)4-7-18(14,19)10-23-16/h11-14,16,21H,2-10H2,1H3/t11?,12?,13?,14?,16-,17+,18+,19+/m1/s1
• InChIKey: PNLOSOCURUFDEO-VESYOXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,12R,13R)-13-bromo-15-hydroxy-5-methyl-19-oxapentacyclo[10.5.2.0^1,^1^3.0^2,^1^0.0^5,^9]nonadecan-6-one
• IUPAC Traditional name: (1R,5S,12R,13R)-13-bromo-15-hydroxy-5-methyl-19-oxapentacyclo[10.5.2.0^1,^1^3.0^2,^1^0.0^5,^9]nonadecan-6-one

Database IDs

• PubChem SID: 164238564
• PubChem CID: 16395497

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 15.2083025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8813066
• LogD (pH = 7.4): 2.8813066
• Log P: 2.8813066
• Molar Refractivity: 90.954 cm^3
• Polarizability: 36.18474 Å^3
• Polar Surface Area: 46.53 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds