(1S,2R,5R,6R,9R,10S,13R,14S)-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-one

• ChemBase ID: 305029
• Molecular Formular: C30H48O
• Molecular Mass: 424.70152
• Monoisotopic Mass: 424.37051616
• SMILES: C1C(=O)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
• Canonical SMILES: CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CC=C1[C@H]2CCC(=O)C1(C)C)C)C)C
• InChI: InChI=1S/C30H48O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-24H,9,11-18H2,1-8H3/t20-,22-,23-,24+,27-,28+,29+,30-/m1/s1
• InChIKey: BCQNFYWIPQQTGS-UBYXKGFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5R,6R,9R,10S,13R,14S)-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-one
• IUPAC Traditional name: (1S,2R,5R,6R,9R,10S,13R,14S)-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-one
• Synonyms: NPD; Simiarenone

Database IDs

• CAS Number: 2318-78-7

CALCULATED PROPERTIES

• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false
• Acid pKa: 19.55134
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.9536405
• LogD (pH = 7.4): 7.9536405
• Log P: 7.9536405
• Molar Refractivity: 131.1585 cm^3
• Polarizability: 52.226444 Å^3

PROPERTIES

Physical Property

• Apperance: Powder