(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 3-[(thiophen-2-ylmethyl)carbamoyl]propanoate

• ChemBase ID: 212280
• Molecular Formular: C24H33NO7S
• Molecular Mass: 479.58632
• Monoisotopic Mass: 479.1977734
• 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)NCc1sccc1
• Canonical SMILES: O=C(NCc1cccs1)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/C24H33NO7S/c1-14-6-7-18-15(2)21(28-20(27)9-8-19(26)25-13-16-5-4-12-33-16)29-22-24(18)17(14)10-11-23(3,30-22)31-32-24/h4-5,12,14-15,17-18,21-22H,6-11,13H2,1-3H3,(H,25,26)/t14-,15-,17+,18+,21-,22-,23+,24?/m1/s1
• InChIKey: HXBCXXIMAVRSRY-URVFFCLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (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 3-[(thiophen-2-ylmethyl)carbamoyl]propanoate
• IUPAC Traditional name: (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 3-[(thiophen-2-ylmethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164268190
• PubChem CID: 44713135

CALCULATED PROPERTIES

• Acid pKa: 14.931082
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.1583414
• LogD (pH = 7.4): 4.1583414
• Log P: 4.1583414
• Molar Refractivity: 118.1755 cm^3
• Polarizability: 47.766747 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds