(1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-17-(acetyloxy)-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5,18-dicarboxylic acid

• ChemBase ID: 306270
• Molecular Formular: C32H48O7
• Molecular Mass: 544.71932
• Monoisotopic Mass: 544.34000388
• 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)(C(=O)O)CC[C@H]1C(=C)CO)C)C)C)(C(=O)O)C)OC(=O)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)CC[C@H]([C@@]1(C)C(=O)O)OC(=O)C)C(=O)O
• InChI: InChI=1S/C32H48O7/c1-18(17-33)20-9-14-32(27(37)38)16-15-29(4)21(25(20)32)7-8-22-28(3)12-11-24(39-19(2)34)31(6,26(35)36)23(28)10-13-30(22,29)5/h20-25,33H,1,7-17H2,2-6H3,(H,35,36)(H,37,38)/t20-,21+,22+,23+,24+,25+,28+,29+,30+,31-,32-/m0/s1
• InChIKey: LIKVRUAPPXCRHS-ZESURFQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-17-(acetyloxy)-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5,18-dicarboxylic acid
• IUPAC Traditional name: (1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-17-(acetyloxy)-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5,18-dicarboxylic acid
• Synonyms: Acantrifoic acid A

Database IDs

• CAS Number: 654663-85-1

CALCULATED PROPERTIES

• Acid pKa: 4.2628374
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.0377061
• LogD (pH = 7.4): -0.5079625
• Log P: 4.991786
• Molar Refractivity: 145.2689 cm^3
• Polarizability: 58.220905 Å^3
• Polar Surface Area: 121.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder