[(3R,6R)-3,4,5-tris({[(2R)-2-{[(benzyloxy)carbonyl]amino}propanoyl]oxy})-6-{[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]oxy}oxan-2-yl]methyl (2R)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 192680
• Molecular Formular: C61H67N5O21
• Molecular Mass: 1206.20558
• Monoisotopic Mass: 1205.43285419
• SMILES: C1(C([C@@H](C(O[C@@H]1OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)COC(=O)[C@H](NC(=O)OCc1ccccc1)C)OC(=O)[C@H](NC(=O)OCc1ccccc1)C)OC(=O)[C@H](NC(=O)OCc1ccccc1)C)OC(=O)[C@H](NC(=O)OCc1ccccc1)C
• Canonical SMILES: O=C(N[C@@H](C(=O)O[C@@H]1C(COC(=O)[C@H](NC(=O)OCc2ccccc2)C)O[C@@H](C(C1OC(=O)[C@H](NC(=O)OCc1ccccc1)C)OC(=O)[C@H](NC(=O)OCc1ccccc1)C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)C)OCc1ccccc1
• InChI: InChI=1S/C61H67N5O21/c1-37(62-57(72)78-31-42-21-11-6-12-22-42)51(67)77-36-47-48(84-52(68)38(2)63-58(73)79-32-43-23-13-7-14-24-43)49(85-53(69)39(3)64-59(74)80-33-44-25-15-8-16-26-44)50(86-54(70)40(4)65-60(75)81-34-45-27-17-9-18-28-45)56(83-47)87-55(71)41(5)66-61(76)82-35-46-29-19-10-20-30-46/h6-30,37-41,47-50,56H,31-36H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t37-,38-,39-,40-,41+,47?,48-,49?,50?,56-/m1/s1
• InChIKey: NGZLXWUUQNNCTD-FQFBMRLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,6R)-3,4,5-tris({[(2R)-2-{[(benzyloxy)carbonyl]amino}propanoyl]oxy})-6-{[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]oxy}oxan-2-yl]methyl (2R)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: [(3R,6R)-3,4,5-tris({[(2R)-2-{[(benzyloxy)carbonyl]amino}propanoyl]oxy})-6-{[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]oxy}oxan-2-yl]methyl (2R)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164248590
• PubChem CID: 16397894

CALCULATED PROPERTIES

• Acid pKa: 12.118512
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): 8.309314
• LogD (pH = 7.4): 8.309307
• Log P: 8.309314
• Molar Refractivity: 299.3489 cm^3
• Polarizability: 119.36308 Å^3
• Polar Surface Area: 332.38 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds