(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-(cyclohex-1-en-1-yl)ethyl]carbamoyl}propanoate

• ChemBase ID: 211946
• Molecular Formular: C27H41NO7
• Molecular Mass: 491.61694
• Monoisotopic Mass: 491.28830266
• 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)NCCC1=CCCCC1
• 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)NCCC1=CCCCC1
• InChI: InChI=1S/C27H41NO7/c1-17-9-10-21-18(2)24(32-25-27(21)20(17)13-15-26(3,33-25)34-35-27)31-23(30)12-11-22(29)28-16-14-19-7-5-4-6-8-19/h7,17-18,20-21,24-25H,4-6,8-16H2,1-3H3,(H,28,29)/t17-,18-,20+,21+,24-,25-,26+,27?/m1/s1
• InChIKey: RCDJEKRGEWVOFY-IDWVMDCJSA-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-(cyclohex-1-en-1-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-(cyclohex-1-en-1-yl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164267856
• PubChem CID: 44713134

CALCULATED PROPERTIES

• Acid pKa: 15.439808
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.596306
• LogD (pH = 7.4): 4.596306
• Log P: 4.596306
• Molar Refractivity: 127.946 cm^3
• Polarizability: 51.374474 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds