(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-(1H-indol-3-yl)ethyl]carbamoyl}propanoate

• ChemBase ID: 215586
• Molecular Formular: C29H38N2O7
• Molecular Mass: 526.62122
• Monoisotopic Mass: 526.26790157
• 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)NCCc1c[nH]c2c1cccc2
• 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)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H38N2O7/c1-17-8-9-22-18(2)26(35-27-29(22)21(17)12-14-28(3,36-27)37-38-29)34-25(33)11-10-24(32)30-15-13-19-16-31-23-7-5-4-6-20(19)23/h4-7,16-18,21-22,26-27,31H,8-15H2,1-3H3,(H,30,32)/t17-,18-,21+,22+,26-,27-,28+,29?/m1/s1
• InChIKey: VQWXUPSRCYBPLD-WUYZBEPMSA-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-(1H-indol-3-yl)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-(1H-indol-3-yl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164271496
• PubChem CID: 44713160

CALCULATED PROPERTIES

• Acid pKa: 15.37233
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.6328835
• LogD (pH = 7.4): 4.6328835
• Log P: 4.6328835
• Molar Refractivity: 137.1271 cm^3
• Polarizability: 56.0492 Å^3
• Polar Surface Area: 108.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds