(2S,3R)-3-methyl-2-[2-(2-{7-methyl-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]pentanoic acid

• ChemBase ID: 207721
• Molecular Formular: C26H30N2O7
• Molecular Mass: 482.5256
• Monoisotopic Mass: 482.20530131
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C26H30N2O7/c1-4-13(2)24(25(31)32)28-23(30)12-27-22(29)10-17-14(3)16-9-18-15-7-5-6-8-19(15)34-21(18)11-20(16)35-26(17)33/h9,11,13,24H,4-8,10,12H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)/t13-,24+/m1/s1
• InChIKey: DZNOQVMSUSLQIS-OZAJXLCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-[2-(2-{7-methyl-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]pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-[2-(2-{7-methyl-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]pentanoic acid

Database IDs

• PubChem SID: 164263631
• PubChem CID: 1780690

CALCULATED PROPERTIES

• Acid pKa: 3.8737926
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0373989
• LogD (pH = 7.4): -0.5585726
• Log P: 2.6683645
• Molar Refractivity: 126.5064 cm^3
• Polarizability: 49.78408 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