4-oxo-4-[(2R,7'S,9'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-en-16'-yloxy]butanoic acid

• ChemBase ID: 186891
• Molecular Formular: C31H46O6
• Molecular Mass: 514.69334
• Monoisotopic Mass: 514.32943919
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)CCC(=O)O)CC4)C)CC2)CC2C1[C@@H]([C@@]1(O2)OCC(CC1)C)C)C
• Canonical SMILES: CC1CC[C@@]2(OC1)OC1C([C@@H]2C)[C@@]2(C(C1)C1CC=C3[C@](C1CC2)(C)CCC(C3)OC(=O)CCC(=O)O)C
• InChI: InChI=1S/C31H46O6/c1-18-9-14-31(35-17-18)19(2)28-25(37-31)16-24-22-6-5-20-15-21(36-27(34)8-7-26(32)33)10-12-29(20,3)23(22)11-13-30(24,28)4/h5,18-19,21-25,28H,6-17H2,1-4H3,(H,32,33)/t18?,19-,21?,22?,23?,24?,25?,28?,29-,30-,31+/m0/s1
• InChIKey: LKTNKGZAOGSPBT-XHTFXWFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[(2R,7'S,9'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-18'-en-16'-yloxy]butanoic acid
• IUPAC Traditional name: 4-oxo-4-[(2R,7'S,9'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-18'-en-16'-yloxy]butanoic acid

Database IDs

• PubChem SID: 164242801
• PubChem CID: 16396686

CALCULATED PROPERTIES

• Acid pKa: 4.0662127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7472687
• LogD (pH = 7.4): 2.0734239
• Log P: 5.1932936
• Molar Refractivity: 140.3107 cm^3
• Polarizability: 55.885746 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds