(2S)-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]pentanedioic acid

• ChemBase ID: 215993
• Molecular Formular: C30H46N2O12
• Molecular Mass: 626.69244
• Monoisotopic Mass: 626.30507492
• 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)CCC(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)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/C30H46N2O12/c1-15(2)14-21(25(37)32-20(26(38)39)8-10-23(34)35)31-22(33)9-11-24(36)40-27-17(4)19-7-6-16(3)18-12-13-29(5)42-28(41-27)30(18,19)44-43-29/h15-21,27-28H,6-14H2,1-5H3,(H,31,33)(H,32,37)(H,34,35)(H,38,39)/t16-,17-,18+,19+,20+,21+,27-,28-,29+,30-/m1/s1
• InChIKey: ZNCAZWQQDGNIAR-BCOHPSOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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]pentanedioic acid
• IUPAC Traditional name: (2S)-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]pentanedioic acid

Database IDs

• PubChem SID: 164271903
• PubChem CID: 44713168

CALCULATED PROPERTIES

• Acid pKa: 3.5261352
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): -0.34834114
• LogD (pH = 7.4): -3.5118473
• Log P: 2.9321752
• Molar Refractivity: 149.0129 cm^3
• Polarizability: 60.357258 Å^3
• Polar Surface Area: 196.02 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds