4-(4-oxo-4-{[(4S,5R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy}butanamido)butanoic acid

• ChemBase ID: 212785
• Molecular Formular: C23H35NO9
• Molecular Mass: 469.5253
• Monoisotopic Mass: 469.23118171
• SMILES: C123[C@H]4OC(C(C1CC[C@H]([C@@H]3CCC(O4)(OO2)C)C)C)OC(=O)CCC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(CCC(=O)OC1O[C@H]2OC3(C)CC[C@@H]4C2(C(C1C)CC[C@H]4C)OO3)NCCCC(=O)O
• InChI: InChI=1S/C23H35NO9/c1-13-6-7-16-14(2)20(29-19(28)9-8-17(25)24-12-4-5-18(26)27)30-21-23(16)15(13)10-11-22(3,31-21)32-33-23/h13-16,20-21H,4-12H2,1-3H3,(H,24,25)(H,26,27)/t13-,14?,15+,16?,20?,21+,22?,23?/m1/s1
• InChIKey: UFYPJMIBQJQHGU-ZBRWAYBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-oxo-4-{[(4S,5R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl]oxy}butanamido)butanoic acid
• IUPAC Traditional name: 4-(4-oxo-4-{[(4S,5R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl]oxy}butanamido)butanoic acid

Database IDs

• PubChem SID: 164268695
• PubChem CID: 16404659

CALCULATED PROPERTIES

• Acid pKa: 4.060291
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.0729505
• LogD (pH = 7.4): -0.59883213
• Log P: 2.5246444
• Molar Refractivity: 112.212 cm^3
• Polarizability: 45.639984 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds