(2S)-2-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)-3-phenylpropanoic acid

• ChemBase ID: 198673
• Molecular Formular: C29H29NO6
• Molecular Mass: 487.54366
• Monoisotopic Mass: 487.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C29H29NO6/c1-16-19(12-13-25(31)30-23(28(32)33)14-18-8-4-3-5-9-18)29(34)36-26-17(2)27-22(15-21(16)26)20-10-6-7-11-24(20)35-27/h3-5,8-9,15,23H,6-7,10-14H2,1-2H3,(H,30,31)(H,32,33)/t23-/m0/s1
• InChIKey: LPGNBCUFMMMJOE-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-{2,7-dimethyl-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)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(3-{2,7-dimethyl-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)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164254583
• PubChem CID: 1753157

CALCULATED PROPERTIES

• Acid pKa: 3.5722222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1337402
• LogD (pH = 7.4): 1.7033623
• Log P: 5.0559
• Molar Refractivity: 134.3675 cm^3
• Polarizability: 52.524265 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds