4-(methylsulfanyl)-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)butanoic acid

• ChemBase ID: 208608
• Molecular Formular: C24H37NO9S
• Molecular Mass: 515.61688
• Monoisotopic Mass: 515.21890277
• 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)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=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/C24H37NO9S/c1-13-5-6-16-14(2)21(31-22-24(16)15(13)9-11-23(3,32-22)33-34-24)30-19(27)8-7-18(26)25-17(20(28)29)10-12-35-4/h13-17,21-22H,5-12H2,1-4H3,(H,25,26)(H,28,29)/t13-,14-,15+,16+,17?,21-,22-,23+,24?/m1/s1
• InChIKey: AZFUPQMDKQZSAV-MIFPKZRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-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)butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-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)butanoic acid

Database IDs

• PubChem SID: 164264518
• PubChem CID: 44713111

CALCULATED PROPERTIES

• Acid pKa: 3.5222318
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.2488666
• LogD (pH = 7.4): -0.1494646
• Log P: 3.219163
• Molar Refractivity: 124.3402 cm^3
• Polarizability: 50.527153 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds