2-[(2R)-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)-4-(methylsulfanyl)butanamido]acetic acid

• ChemBase ID: 215226
• Molecular Formular: C25H28N2O7S
• Molecular Mass: 500.56402
• Monoisotopic Mass: 500.16172225
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N[C@@H](C(=O)NCC(=O)O)CCSC
• Canonical SMILES: CSCC[C@H](C(=O)NCC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C25H28N2O7S/c1-13-15-9-17-14-5-3-4-6-19(14)33-21(17)11-20(15)34-25(32)16(13)10-22(28)27-18(7-8-35-2)24(31)26-12-23(29)30/h9,11,18H,3-8,10,12H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t18-/m1/s1
• InChIKey: KIHGNYKAORLQHF-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-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)-4-(methylsulfanyl)butanamido]acetic acid
• IUPAC Traditional name: [(2R)-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)-4-(methylsulfanyl)butanamido]acetic acid

Database IDs

• PubChem SID: 164271136
• PubChem CID: 16405846

CALCULATED PROPERTIES

• Acid pKa: 3.8171992
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.30214232
• LogD (pH = 7.4): -1.2666781
• Log P: 1.9877291
• Molar Refractivity: 129.9985 cm^3
• Polarizability: 51.015034 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds