(1S,2S,5S,6R,9S,10R,14S,17S,19R)-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-17-yl acetate

• ChemBase ID: 305189
• Molecular Formular: C32H52O2
• Molecular Mass: 468.75408
• Monoisotopic Mass: 468.3967309
• SMILES: C1[C@@H](C([C@H]2[C@](C1)(C1=CC[C@]3([C@]([C@@H]1CC2)(CC[C@@]1([C@@H]3CC[C@@H]1C(C)C)C)C)C)C)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@]1([C@@H]2CC[C@@H]1C(C)C)C)C)C
• InChI: InChI=1S/C32H52O2/c1-20(2)22-10-13-26-30(22,7)18-19-31(8)24-11-12-25-28(4,5)27(34-21(3)33)15-16-29(25,6)23(24)14-17-32(26,31)9/h14,20,22,24-27H,10-13,15-19H2,1-9H3/t22-,24-,25+,26+,27+,29-,30+,31+,32-/m1/s1
• InChIKey: WQWTUUFHPFYTRZ-HEPYAADOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,6R,9S,10R,14S,17S,19R)-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-12-en-17-yl acetate
• IUPAC Traditional name: (1S,2S,5S,6R,9S,10R,14S,17S,19R)-6-isopropyl-2,5,10,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-12-en-17-yl acetate
• Synonyms: Sorghumol acetate

Database IDs

• CAS Number: 90582-47-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.8312383
• LogD (pH = 7.4): 7.8312383
• Log P: 7.8312383
• Molar Refractivity: 141.1323 cm^3
• Polarizability: 56.579918 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder