[(1R,2R,4S,5R,9R,10S,11S,13R)-11-(acetyloxy)-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecan-5-yl]methyl acetate

• ChemBase ID: 304571
• Molecular Formular: C24H34O7
• Molecular Mass: 434.52256
• Monoisotopic Mass: 434.23045343
• SMILES: C1C[C@@]([C@@H]2[C@@](C1)([C@H]1[C@]3([C@@H](C2)O)C(=O)C(=C)[C@](C[C@@H]1OC(=O)C)(C3)O)C)(C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2[C@@H](OC(=O)C)C[C@](C1)(C(=C)C3=O)O)C
• InChI: InChI=1S/C24H34O7/c1-13-20(28)24-11-23(13,29)10-16(31-15(3)26)19(24)22(5)8-6-7-21(4,12-30-14(2)25)17(22)9-18(24)27/h16-19,27,29H,1,6-12H2,2-5H3/t16-,17+,18+,19-,21-,22+,23-,24-/m0/s1
• InChIKey: ZVPVWNQCJBMJLV-VKIZWZQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2R,4S,5R,9R,10S,11S,13R)-11-(acetyloxy)-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-5-yl]methyl acetate
• IUPAC Traditional name: [(1R,2R,4S,5R,9R,10S,11S,13R)-11-(acetyloxy)-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-5-yl]methyl acetate
• Synonyms: Rosthornin B

Database IDs

• CAS Number: 125181-21-7

CALCULATED PROPERTIES

• Acid pKa: 13.786407
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2905992
• LogD (pH = 7.4): 1.290599
• Log P: 1.2905992
• Molar Refractivity: 111.0616 cm^3
• Polarizability: 44.688496 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder