2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy}butanamido)acetic acid

• ChemBase ID: 210901
• Molecular Formular: C21H31NO9
• Molecular Mass: 441.47214
• Monoisotopic Mass: 441.19988158
• SMILES: C123[C@@H]4O[C@H]([C@@H]([C@@H]1CC[C@H]([C@@H]3CC[C@@](O4)(OO2)C)C)C)OC(=O)CCC(=O)NCC(=O)O
• Canonical SMILES: O=C(NCC(=O)O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3
• InChI: InChI=1S/C21H31NO9/c1-11-4-5-14-12(2)18(27-17(26)7-6-15(23)22-10-16(24)25)28-19-21(14)13(11)8-9-20(3,29-19)30-31-21/h11-14,18-19H,4-10H2,1-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14+,18-,19-,20+,21?/m1/s1
• InChIKey: IUWMXNPPXWLHGJ-QQOSEQIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R)-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)acetic acid
• IUPAC Traditional name: (4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R)-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)acetic acid

Database IDs

• PubChem SID: 164266811
• PubChem CID: 44713130

CALCULATED PROPERTIES

• Acid pKa: 3.2769961
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.20569544
• LogD (pH = 7.4): -1.4319022
• Log P: 1.9989704
• Molar Refractivity: 102.7576 cm^3
• Polarizability: 41.997444 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds