(1R,2R,4R,8S,9R,10S,12S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecan-12-yl acetate

• ChemBase ID: 304577
• Molecular Formular: C22H32O6
• Molecular Mass: 392.48588
• Monoisotopic Mass: 392.21988874
• SMILES: C1CC([C@@H]2[C@@]([C@H]1O)([C@H]1[C@@]3([C@@H](C2)O)[C@@H]([C@@H]([C@H](C1)OC(=O)C)C(=C)C3=O)O)C)(C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@H]2[C@]3([C@@H]([C@@H]1C(=C)C3=O)O)[C@H](O)C[C@H]1[C@@]2(C)[C@@H](O)CCC1(C)C
• InChI: InChI=1S/C22H32O6/c1-10-17-12(28-11(2)23)8-14-21(5)13(20(3,4)7-6-15(21)24)9-16(25)22(14,18(10)26)19(17)27/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13+,14-,15-,16+,17+,19+,21+,22-/m0/s1
• InChIKey: VAAUVQKKXHANPM-DQHXIWAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R,8S,9R,10S,12S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-12-yl acetate
• IUPAC Traditional name: (1R,2R,4R,8S,9R,10S,12S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-12-yl acetate
• Synonyms: Excisanin B

Database IDs

• CAS Number: 78536-36-4

CALCULATED PROPERTIES

• Acid pKa: 13.893146
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9422733
• LogD (pH = 7.4): 0.94227314
• Log P: 0.9422733
• Molar Refractivity: 101.5831 cm^3
• Polarizability: 40.839294 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0