(2S)-1-[2-(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)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 215433
• Molecular Formular: C26H28N2O7
• Molecular Mass: 480.50972
• Monoisotopic Mass: 480.18965125
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C26H28N2O7/c1-14-15(8-9-23(29)27-13-24(30)28-10-4-6-19(28)25(31)32)26(33)35-21-12-22-18(11-17(14)21)16-5-2-3-7-20(16)34-22/h11-12,19H,2-10,13H2,1H3,(H,27,29)(H,31,32)/t19-/m0/s1
• InChIKey: ZHGMBRIOJSSKJI-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(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)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-(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)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164271343
• PubChem CID: 16406023

CALCULATED PROPERTIES

• Acid pKa: 3.775425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3275955
• LogD (pH = 7.4): -1.219967
• Log P: 2.053535
• Molar Refractivity: 125.1999 cm^3
• Polarizability: 49.06588 Å^3
• Polar Surface Area: 126.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds