(2S)-4-methyl-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)pentanoic acid

• ChemBase ID: 199825
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C25H29NO6/c1-13(2)10-19(24(28)29)26-23(27)9-8-15-14(3)17-11-18-16-6-4-5-7-20(16)31-22(18)12-21(17)32-25(15)30/h11-13,19H,4-10H2,1-3H3,(H,26,27)(H,28,29)/t19-/m0/s1
• InChIKey: MCSJIJZKLQXAGC-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-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)pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-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)pentanoic acid

Database IDs

• PubChem SID: 164255735
• PubChem CID: 1756351

CALCULATED PROPERTIES

• Acid pKa: 3.590348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.235564
• LogD (pH = 7.4): 0.7938686
• Log P: 4.1402626
• Molar Refractivity: 118.3809 cm^3
• Polarizability: 46.700443 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds