methyl 1-(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}butanoyl)pyrrolidine-2-carboxylate

• ChemBase ID: 213380
• Molecular Formular: C25H37NO9
• Molecular Mass: 495.56258
• Monoisotopic Mass: 495.24683177
• 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)N1C(C(=O)OC)CCC1
• Canonical SMILES: COC(=O)C1CCCN1C(=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/C25H37NO9/c1-14-7-8-17-15(2)22(32-23-25(17)16(14)11-12-24(3,33-23)34-35-25)31-20(28)10-9-19(27)26-13-5-6-18(26)21(29)30-4/h14-18,22-23H,5-13H2,1-4H3/t14-,15-,16+,17+,18?,22-,23-,24+,25?/m1/s1
• InChIKey: YNHWFQPIXQFZGI-HNSNFINHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(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}butanoyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 1-(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}butanoyl)pyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 164269290
• PubChem CID: 44713142

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.9862943
• LogD (pH = 7.4): 2.9862943
• Log P: 2.9862943
• Molar Refractivity: 119.7097 cm^3
• Polarizability: 48.819435 Å^3
• Polar Surface Area: 109.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds