(2S,3R)-2-[2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)acetamido]-3-methylpentanoic acid

• ChemBase ID: 206869
• Molecular Formular: C27H32N2O7
• Molecular Mass: 496.55218
• Monoisotopic Mass: 496.22095137
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)C
• InChI: InChI=1S/C27H32N2O7/c1-5-13(2)23(26(32)33)29-22(31)12-28-21(30)11-18-14(3)17-10-19-16-8-6-7-9-20(16)35-25(19)15(4)24(17)36-27(18)34/h10,13,23H,5-9,11-12H2,1-4H3,(H,28,30)(H,29,31)(H,32,33)/t13-,23+/m1/s1
• InChIKey: YAZPBEBSTNSXGF-ZLOXQWCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)acetamido]-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-[2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)acetamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164262779
• PubChem CID: 1777435

CALCULATED PROPERTIES

• Acid pKa: 3.8737926
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5508204
• LogD (pH = 7.4): -0.045150727
• Log P: 3.1817858
• Molar Refractivity: 131.5476 cm^3
• Polarizability: 51.545296 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds