(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-[(oxolan-2-ylmethyl)carbamoyl]propanoate

• ChemBase ID: 213425
• Molecular Formular: C24H37NO8
• Molecular Mass: 467.55248
• Monoisotopic Mass: 467.25191715
• 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)NCC1OCCC1
• Canonical SMILES: O=C(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)NCC1CCCO1
• InChI: InChI=1S/C24H37NO8/c1-14-6-7-18-15(2)21(29-20(27)9-8-19(26)25-13-16-5-4-12-28-16)30-22-24(18)17(14)10-11-23(3,31-22)32-33-24/h14-18,21-22H,4-13H2,1-3H3,(H,25,26)/t14-,15-,16?,17+,18+,21-,22-,23+,24?/m1/s1
• InChIKey: FGAZIYTVJQSGPZ-PKQRNAJNSA-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-[(oxolan-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-[(oxolan-2-ylmethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164269335
• PubChem CID: 44713143

CALCULATED PROPERTIES

• Acid pKa: 15.153791
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9395761
• LogD (pH = 7.4): 2.9395761
• Log P: 2.9395761
• Molar Refractivity: 114.9277 cm^3
• Polarizability: 46.860058 Å^3
• Polar Surface Area: 101.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds