(1R,2S,4R,6S,8S,9R,10S,11R,12R,13R)-2,6,8-tris(acetyloxy)-12-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecan-11-yl acetate

• ChemBase ID: 304575
• Molecular Formular: C28H38O10
• Molecular Mass: 534.59532
• Monoisotopic Mass: 534.24649742
• SMILES: C1[C@@H](C([C@@H]2[C@@]([C@H]1OC(=O)C)([C@H]1[C@]3([C@H](C2)OC(=O)C)C(=O)C(=C)[C@@H]([C@H]([C@@H]1OC(=O)C)O)C3)C)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H](O)[C@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1C[C@@H]3OC(=O)C)(C)C)OC(=O)C)C(=O)C2=C
• InChI: InChI=1S/C28H38O10/c1-12-17-11-28(25(12)34)21(37-15(4)31)9-18-26(6,7)19(35-13(2)29)10-20(36-14(3)30)27(18,8)24(28)23(22(17)33)38-16(5)32/h17-24,33H,1,9-11H2,2-8H3/t17?,18-,19+,20+,21+,22-,23+,24+,27+,28+/m1/s1
• InChIKey: UHAGZLPOLNCLEQ-XNWCBGECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,6S,8S,9R,10S,11R,12R,13R)-2,6,8-tris(acetyloxy)-12-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-11-yl acetate
• IUPAC Traditional name: (1R,2S,4R,6S,8S,9R,10S,11R,12R,13R)-2,6,8-tris(acetyloxy)-12-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-11-yl acetate
• Synonyms: Bulleyanin

Database IDs

• CAS Number: 123043-54-9

CALCULATED PROPERTIES

• Acid pKa: 13.834523
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.154349
• LogD (pH = 7.4): 1.1543487
• Log P: 1.154349
• Molar Refractivity: 130.3773 cm^3
• Polarizability: 53.056984 Å^3
• Polar Surface Area: 142.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0