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

• ChemBase ID: 306239
• Molecular Formular: C30H50O3
• Molecular Mass: 458.7162
• Monoisotopic Mass: 458.37599546
• 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)(CO)CC[C@H]1C(=C)C)C)C)C)(CO)C)O
• Canonical SMILES: OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H]([C@@]3(C)CO)O)C(=C)C
• InChI: InChI=1S/C30H50O3/c1-19(2)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-26(3)12-11-24(33)27(4,17-31)22(26)10-13-29(23,28)6/h20-25,31-33H,1,7-18H2,2-6H3/t20-,21+,22+,23+,24-,25+,26-,27-,28+,29+,30+/m0/s1
• InChIKey: PHMKDBZGQWXPAZ-MZFJGDBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,8R,9R,10R,13R,14R,17S,18R,19R)-5,18-bis(hydroxymethyl)-1,2,14,18-tetramethyl-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,5S,8R,9R,10R,13R,14R,17S,18R,19R)-5,18-bis(hydroxymethyl)-1,2,14,18-tetramethyl-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: 23-Hydroxybetulin

Database IDs

• CAS Number: 84414-40-4

CALCULATED PROPERTIES

• Acid pKa: 14.485962
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.886504
• LogD (pH = 7.4): 4.886504
• Log P: 4.886504
• Molar Refractivity: 134.4577 cm^3
• Polarizability: 53.963737 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder