4-oxo-4-[(1'R,2R,4'S,7'S,8'R,9'S,13'S,16'R,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-16'-yloxy]butanoic acid

• ChemBase ID: 186998
• Molecular Formular: C31H46O7
• Molecular Mass: 530.69274
• Monoisotopic Mass: 530.32435381
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@H](C[C@H](OC(=O)CCC(=O)O)CC4)CC3)C)CC2=O)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OCC(CC1)C)C)C
• Canonical SMILES: CC1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)[C@@H]1CC[C@@H]3[C@](C1CC2=O)(C)CC[C@H](C3)OC(=O)CCC(=O)O)C
• InChI: InChI=1S/C31H46O7/c1-17-9-12-31(36-16-17)18(2)28-24(38-31)14-23-21-6-5-19-13-20(37-27(35)8-7-26(33)34)10-11-29(19,3)22(21)15-25(32)30(23,28)4/h17-24,28H,5-16H2,1-4H3,(H,33,34)/t17?,18-,19-,20+,21+,22?,23?,24-,28-,29-,30+,31+/m0/s1
• InChIKey: NYKALECWBRSTCW-WRWPMEOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[(1'R,2R,4'S,7'S,8'R,9'S,13'S,16'R,18'S)-5,7',9',13'-tetramethyl-10'-oxo-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,4'S,7'S,8'R,9'S,13'S,16'R,18'S)-5,7',9',13'-tetramethyl-10'-oxo-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: 164242908
• PubChem CID: 16396709

CALCULATED PROPERTIES

• Acid pKa: 4.110753
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.528105
• LogD (pH = 7.4): 1.839441
• Log P: 4.9315896
• Molar Refractivity: 140.1539 cm^3
• Polarizability: 56.229477 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds