(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-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}propanoate

• ChemBase ID: 210793
• Molecular Formular: C29H41NO9
• Molecular Mass: 547.63714
• Monoisotopic Mass: 547.2781319
• 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)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@@H]5C3([C@H]([C@H]2C)CC[C@H]5C)OO4)ccc1OC
• InChI: InChI=1S/C29H41NO9/c1-17-6-8-21-18(2)26(36-27-29(21)20(17)12-14-28(3,37-27)38-39-29)35-25(32)11-10-24(31)30-15-13-19-7-9-22(33-4)23(16-19)34-5/h7,9,16-18,20-21,26-27H,6,8,10-15H2,1-5H3,(H,30,31)/t17-,18-,20+,21+,26-,27-,28+,29?/m1/s1
• InChIKey: GMEKFPJZDNMCKT-CQAPWCPCSA-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-{[2-(3,4-dimethoxyphenyl)ethyl]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-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164266703
• PubChem CID: 44713129

CALCULATED PROPERTIES

• Acid pKa: 15.156661
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 4.2187786
• LogD (pH = 7.4): 4.218779
• Log P: 4.218779
• Molar Refractivity: 138.967 cm^3
• Polarizability: 55.96276 Å^3
• Polar Surface Area: 110.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds