methyl 4-[(8S)-6-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

• ChemBase ID: 197948
• Molecular Formular: C30H27N3O5
• Molecular Mass: 509.55248
• Monoisotopic Mass: 509.19507098
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2ccc(cc2)OC)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(=O)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C30H27N3O5/c1-37-21-13-7-18(8-14-21)16-32-17-26(34)33-25(29(32)35)15-23-22-5-3-4-6-24(22)31-27(23)28(33)19-9-11-20(12-10-19)30(36)38-2/h3-14,25,28,31H,15-17H2,1-2H3/t25-,28?/m0/s1
• InChIKey: NJHDHANONSKYPH-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[(8S)-6-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

Database IDs

• PubChem SID: 164253858
• PubChem CID: 16399072

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5863857
• LogD (pH = 7.4): 3.5863857
• Log P: 3.5863857
• Molar Refractivity: 141.4158 cm^3
• Polarizability: 55.489902 Å^3
• Polar Surface Area: 91.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds