(2S)-3-methyl-2-[(2S)-4-methyl-2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy}butanamido)pentanamido]butanoic acid

• ChemBase ID: 215894
• Molecular Formular: C30H48N2O10
• Molecular Mass: 596.70952
• Monoisotopic Mass: 596.33089575
• SMILES: [C@]123[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)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3)C
• InChI: InChI=1S/C30H48N2O10/c1-15(2)14-21(25(35)32-24(16(3)4)26(36)37)31-22(33)10-11-23(34)38-27-18(6)20-9-8-17(5)19-12-13-29(7)40-28(39-27)30(19,20)42-41-29/h15-21,24,27-28H,8-14H2,1-7H3,(H,31,33)(H,32,35)(H,36,37)/t17-,18-,19+,20+,21+,24+,27-,28-,29+,30-/m1/s1
• InChIKey: JJGPCGCYAFOOBW-OBTDWSTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(2S)-4-methyl-2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl]oxy}butanamido)pentanamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[(2S)-4-methyl-2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl]oxy}butanamido)pentanamido]butanoic acid

Database IDs

• PubChem SID: 164271804
• PubChem CID: 44713162

CALCULATED PROPERTIES

• Acid pKa: 4.139762
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 2.7969677
• LogD (pH = 7.4): 1.0992929
• Log P: 4.172821
• Molar Refractivity: 147.2181 cm^3
• Polarizability: 59.713367 Å^3
• Polar Surface Area: 158.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds