(1R,2R,5R,8R,9S,10R,13R,14R,19R)-8-(3-hydroxyprop-1-en-2-yl)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-one

• ChemBase ID: 305606
• Molecular Formular: C30H48O2
• Molecular Mass: 440.70092
• Monoisotopic Mass: 440.36543078
• 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)CO)C)C)C)(C)C
• Canonical SMILES: OCC(=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/C30H48O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
• InChIKey: ZUBZPUNHXGLZSQ-BHMAJAPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5R,8R,9S,10R,13R,14R,19R)-8-(3-hydroxyprop-1-en-2-yl)-1,2,5,14,18,18-hexamethylpentacyclo[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,9S,10R,13R,14R,19R)-8-(3-hydroxyprop-1-en-2-yl)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-one
• Synonyms: 30-Hydroxylup-20(29)-en-3-one

Database IDs

• CAS Number: 72944-06-0

CALCULATED PROPERTIES

• Acid pKa: 16.881466
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.730803
• LogD (pH = 7.4): 6.730803
• Log P: 6.730803
• Molar Refractivity: 131.8607 cm^3
• Polarizability: 52.814716 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder