(2S)-1-[6-(3-{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}propanamido)hexanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 214772
• Molecular Formular: C30H36N2O7
• Molecular Mass: 536.61604
• Monoisotopic Mass: 536.2522515
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCCCCCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCCCCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C30H36N2O7/c1-18-19(30(37)39-25-17-26-22(16-21(18)25)20-8-4-5-10-24(20)38-26)12-13-27(33)31-14-6-2-3-11-28(34)32-15-7-9-23(32)29(35)36/h16-17,23H,2-15H2,1H3,(H,31,33)(H,35,36)/t23-/m0/s1
• InChIKey: QHAAAJMSPITZTF-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[6-(3-{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}propanamido)hexanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[6-(3-{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}propanamido)hexanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164270682
• PubChem CID: 16405450

CALCULATED PROPERTIES

• Acid pKa: 4.068803
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0247536
• LogD (pH = 7.4): 0.35003132
• Log P: 3.468346
• Molar Refractivity: 143.8563 cm^3
• Polarizability: 56.406307 Å^3
• Polar Surface Area: 126.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds