(1R,2R,5R,8R,9R,10R,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-one

• ChemBase ID: 304491
• Molecular Formular: C30H48O
• Molecular Mass: 424.70152
• Monoisotopic Mass: 424.37051616
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@](CC2)(C)CC[C@H]1C(=C)C)C)C)C)(C)C
• Canonical SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C
• InChI: InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
• InChIKey: GRBHNQFQFHLCHO-BHMAJAPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5R,8R,9R,10R,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-one
• IUPAC Traditional name: (1R,2R,5R,8R,9R,10R,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-one
• Synonyms: Lupenone

Database IDs

• CAS Number: 1617-70-5

CALCULATED PROPERTIES

• Acid pKa: 19.96217
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.011574
• LogD (pH = 7.4): 8.011574
• Log P: 8.011574
• Molar Refractivity: 130.086 cm^3
• Polarizability: 52.226444 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 99.0