(1R,2R,5S,8R,9R,10R,13R,14R,18R)-1,2,14,17,17-pentamethyl-16-oxo-8-(prop-1-en-2-yl)pentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid

• ChemBase ID: 304783
• Molecular Formular: C29H44O3
• Molecular Mass: 440.65786
• Monoisotopic Mass: 440.32904527
• SMILES: C1C(=O)C([C@H]2[C@]1([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@](CC2)(C(=O)O)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)CC(=O)C1(C)C)C(=O)O
• InChI: InChI=1S/C29H44O3/c1-17(2)18-10-13-29(24(31)32)15-14-27(6)19(23(18)29)8-9-21-26(5)16-22(30)25(3,4)20(26)11-12-28(21,27)7/h18-21,23H,1,8-16H2,2-7H3,(H,31,32)/t18-,19+,20-,21+,23+,26-,27+,28+,29-/m0/s1
• InChIKey: NUDCZUBEFGYVSS-RSICVRGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,8R,9R,10R,13R,14R,18R)-1,2,14,17,17-pentamethyl-16-oxo-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0^2,^1^0.0^5,^9.0^1^4,^1^8]icosane-5-carboxylic acid
• IUPAC Traditional name: (1R,2R,5S,8R,9R,10R,13R,14R,18R)-1,2,14,17,17-pentamethyl-16-oxo-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0^2,^1^0.0^5,^9.0^1^4,^1^8]icosane-5-carboxylic acid
• Synonyms: 1-Decarboxy-3-oxo-ceanothic acid; 1-Norbetulonic acid

Database IDs

• CAS Number: 214150-74-0

CALCULATED PROPERTIES

• Acid pKa: 4.7756605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.959984
• LogD (pH = 7.4): 4.184255
• Log P: 6.758698
• Molar Refractivity: 127.2022 cm^3
• Polarizability: 50.839863 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5