(1R,2R,5S,8R,9R,10R,13R,14R,16R,17R,19R)-16,17-dihydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid

• ChemBase ID: 304776
• Molecular Formular: C30H48O4
• Molecular Mass: 472.69972
• Monoisotopic Mass: 472.35526002
• SMILES: [C@@H]1([C@@H](C([C@H]2[C@](C1)([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)O)O
• 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)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O
• InChI: InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1
• InChIKey: PFCVZKFJHRCLCC-PGOIBATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,8R,9R,10R,13R,14R,16R,17R,19R)-16,17-dihydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylic acid
• IUPAC Traditional name: (1R,2R,5S,8R,9R,10R,13R,14R,16R,17R,19R)-16,17-dihydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylic acid
• Synonyms: Alphitolic acid

Database IDs

• CAS Number: 19533-92-7

CALCULATED PROPERTIES

• Acid pKa: 4.7483125
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.7430444
• LogD (pH = 7.4): 2.966219
• Log P: 5.5648355
• Molar Refractivity: 133.987 cm^3
• Polarizability: 53.8447 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder