(4S,5R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl 3-[(3-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}propyl)carbamoyl]propanoate

• ChemBase ID: 214601
• Molecular Formular: C31H44N2O10
• Molecular Mass: 604.68846
• Monoisotopic Mass: 604.29959562
• SMILES: C123[C@H]4OC(C(C1CC[C@H]([C@@H]3CCC(O4)(OO2)C)C)C)OC(=O)CCC(=O)NCCCC(=O)NCCc1cc(c(cc1)O)O
• Canonical SMILES: O=C(CCC(=O)OC1O[C@H]2OC3(C)CC[C@@H]4C2(C(C1C)CC[C@H]4C)OO3)NCCCC(=O)NCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C31H44N2O10/c1-18-6-8-22-19(2)28(40-29-31(22)21(18)12-14-30(3,41-29)42-43-31)39-27(38)11-10-26(37)32-15-4-5-25(36)33-16-13-20-7-9-23(34)24(35)17-20/h7,9,17-19,21-22,28-29,34-35H,4-6,8,10-16H2,1-3H3,(H,32,37)(H,33,36)/t18-,19?,21+,22?,28?,29+,30?,31?/m1/s1
• InChIKey: FSMRLDDRGQABHK-RLWQJNRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl 3-[(3-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}propyl)carbamoyl]propanoate
• IUPAC Traditional name: (4S,5R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl 3-[(3-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}propyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164270511
• PubChem CID: 16405400

CALCULATED PROPERTIES

• Acid pKa: 9.2869
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 3.3473105
• LogD (pH = 7.4): 3.3418195
• Log P: 3.3473816
• Molar Refractivity: 152.2603 cm^3
• Polarizability: 60.763153 Å^3
• Polar Surface Area: 161.88 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds