(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-bis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecan-11-yl acetate

• ChemBase ID: 304536
• Molecular Formular: C26H34O9
• Molecular Mass: 490.54276
• Monoisotopic Mass: 490.22028267
• SMILES: C1[C@@H](C([C@@H]2[C@@]([C@H]1OC(=O)C)([C@H]1[C@]3([C@H](C2=O)OC(=O)C)C(=O)C(=C)[C@H](C[C@@H]1OC(=O)C)C3)C)(C)C)O
• Canonical SMILES: CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1C(=O)[C@@H]3OC(=O)C)(C)C)O)C(=O)C2=C
• InChI: InChI=1S/C26H34O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-18,20-21,23,30H,1,8-10H2,2-7H3/t15?,16-,17-,18-,20-,21+,23-,25-,26-/m0/s1
• InChIKey: WQVYSFSBBFDGRG-MPYNHMCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-bis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-11-yl acetate
• IUPAC Traditional name: (1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-bis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-11-yl acetate
• Synonyms: Adenanthin

Database IDs

• CAS Number: 111917-59-0

CALCULATED PROPERTIES

• Acid pKa: 14.116949
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3025755
• LogD (pH = 7.4): 1.3025753
• Log P: 1.3025755
• Molar Refractivity: 120.4313 cm^3
• Polarizability: 48.66421 Å^3
• Polar Surface Area: 133.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5