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

• ChemBase ID: 306215
• Molecular Formular: C30H50O2
• Molecular Mass: 442.7168
• Monoisotopic Mass: 442.38108084
• SMILES: C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@@](CC2)(CC[C@H]1C(=C)C)C)C)C)C)(C)CO)O
• Canonical SMILES: OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C
• InChI: InChI=1S/C30H50O2/c1-19(2)20-10-13-26(3)16-17-29(6)21(25(20)26)8-9-23-27(4)14-12-24(32)28(5,18-31)22(27)11-15-30(23,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22+,23+,24-,25+,26+,27-,28-,29+,30+/m0/s1
• InChIKey: RFCPTXGFYWKJJB-VKUYLFACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5R,8R,9R,10R,13R,14R,17S,18R,19R)-18-(hydroxymethyl)-1,2,5,14,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-ol
• IUPAC Traditional name: (1R,2R,5R,8R,9R,10R,13R,14R,17S,18R,19R)-18-(hydroxymethyl)-1,2,5,14,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-ol
• Synonyms: Lup-20(29)-ene-3β,23-diol

Database IDs

• CAS Number: 163060-07-9

CALCULATED PROPERTIES

• LogD (pH = 7.4): 6.1672754
• Log P: 6.1672754
• Molar Refractivity: 132.683 cm^3
• Polarizability: 53.36447 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: 14.485962
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.1672754

PROPERTIES

Physical Property

• Apperance: Powder