(2S)-3-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)butanoic acid

• ChemBase ID: 199977
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C24H27NO6/c1-12(2)22(23(27)28)25-21(26)9-8-14-13(3)16-10-17-15-6-4-5-7-18(15)30-20(17)11-19(16)31-24(14)29/h10-12,22H,4-9H2,1-3H3,(H,25,26)(H,27,28)/t22-/m0/s1
• InChIKey: SKUPYTZNAJAAGN-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-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)butanoic acid
• IUPAC Traditional name: (2S)-3-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)butanoic acid

Database IDs

• PubChem SID: 164255887
• PubChem CID: 1804574

CALCULATED PROPERTIES

• Acid pKa: 3.515313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7966285
• LogD (pH = 7.4): 0.40287003
• Log P: 3.7736478
• Molar Refractivity: 113.7029 cm^3
• Polarizability: 44.862843 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds