(1R,4S,5R,9R,10S,11S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecan-11-yl acetate

• ChemBase ID: 304570
• Molecular Formular: C22H32O5
• Molecular Mass: 376.48648
• Monoisotopic Mass: 376.22497412
• SMILES: C1C[C@@]([C@@H]2[C@@](C1)([C@H]1[C@]3(CC2)C(=O)C(=C)[C@](C[C@@H]1OC(=O)C)(C3)O)C)(C)CO
• Canonical SMILES: OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2[C@@H](OC(=O)C)C[C@](C1)(C(=C)C3=O)O)C
• InChI: InChI=1S/C22H32O5/c1-13-18(25)21-9-6-16-19(3,12-23)7-5-8-20(16,4)17(21)15(27-14(2)24)10-22(13,26)11-21/h15-17,23,26H,1,5-12H2,2-4H3/t15-,16+,17-,19-,20+,21+,22-/m0/s1
• InChIKey: PYPRWTSCIQSVKE-WCYDGLNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,5R,9R,10S,11S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-11-yl acetate
• IUPAC Traditional name: (1R,4S,5R,9R,10S,11S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-11-yl acetate
• Synonyms: Rosthornin A

Database IDs

• CAS Number: 125164-55-8

CALCULATED PROPERTIES

• Acid pKa: 13.887038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0802848
• LogD (pH = 7.4): 2.0802846
• Log P: 2.0802848
• Molar Refractivity: 100.3946 cm^3
• Polarizability: 40.190884 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5