(2S)-2-(2-{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}acetamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 200256
• Molecular Formular: C30H28N2O6
• Molecular Mass: 512.55312
• Monoisotopic Mass: 512.19473663
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H28N2O6/c1-15-20-12-22-19-8-4-6-10-25(19)37-28(22)16(2)27(20)38-30(36)21(15)13-26(33)32-24(29(34)35)11-17-14-31-23-9-5-3-7-18(17)23/h3,5,7,9,12,14,24,31H,4,6,8,10-11,13H2,1-2H3,(H,32,33)(H,34,35)/t24-/m0/s1
• InChIKey: HJFXGFFHWITKOZ-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{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}acetamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-{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}acetamido)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164256166
• PubChem CID: 16399595

CALCULATED PROPERTIES

• Acid pKa: 3.6460454
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8591735
• LogD (pH = 7.4): 1.3836817
• Log P: 4.7100935
• Molar Refractivity: 140.853 cm^3
• Polarizability: 55.878983 Å^3
• Polar Surface Area: 121.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds