4-oxo-4-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-16'-yloxy]butanoic acid

• ChemBase ID: 208299
• Molecular Formular: C31H48O6
• Molecular Mass: 516.70922
• Monoisotopic Mass: 516.34508926
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](OC(=O)CCC(=O)O)CC4)CC3)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C
• Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@H](C3)OC(=O)CCC(=O)O)C
• InChI: InChI=1S/C31H48O6/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/h18-25,28H,5-17H2,1-4H3,(H,32,33)/t18-,19+,20+,21-,22-,23+,24+,25+,28+,29+,30+,31-/m1/s1
• InChIKey: USAGUHVRZVSMQL-WUEZFRHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'R,18'S)-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]icosane]-16'-yloxy]butanoic acid
• IUPAC Traditional name: 4-oxo-4-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'R,18'S)-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]icosane]-16'-yloxy]butanoic acid

Database IDs

• PubChem SID: 164264209
• PubChem CID: 16402181

CALCULATED PROPERTIES

• Acid pKa: 4.110753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1953883
• LogD (pH = 7.4): 2.5067244
• Log P: 5.598873
• Molar Refractivity: 139.4607 cm^3
• Polarizability: 56.129997 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