(1S,2R,5R,6R,9R,10S,13R,14S,17S)-2,5,10,13,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicos-19-en-17-yl acetate

• ChemBase ID: 305030
• Molecular Formular: C32H52O2
• Molecular Mass: 468.75408
• Monoisotopic Mass: 468.3967309
• SMILES: C1[C@@H](C(C2=CC[C@H]3[C@]([C@@H]2C1)(CC[C@@]1([C@@]3(CC[C@]2([C@H]1CC[C@@H]2C(C)C)C)C)C)C)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@]3([C@H]2CC[C@@H]3C(C)C)C)C)C1(C)C
• InChI: InChI=1S/C32H52O2/c1-20(2)22-10-13-25-29(22,6)16-18-32(9)26-14-11-23-24(30(26,7)17-19-31(25,32)8)12-15-27(28(23,4)5)34-21(3)33/h11,20,22,24-27H,10,12-19H2,1-9H3/t22-,24-,25-,26+,27+,29-,30+,31+,32-/m1/s1
• InChIKey: MBVFYSHTXNMYNB-BFIMAXGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5R,6R,9R,10S,13R,14S,17S)-2,5,10,13,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-19-en-17-yl acetate
• IUPAC Traditional name: (1S,2R,5R,6R,9R,10S,13R,14S,17S)-6-isopropyl-2,5,10,13,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-19-en-17-yl acetate
• Synonyms: NPD; Simiarenol acetate

Database IDs

• CAS Number: 4965-99-5

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• 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

PROPERTIES

Physical Property

• Apperance: Powder