methyl 4-[(8S)-6-[(2-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: 195293
• Molecular Formular: C30H27N3O5
• Molecular Mass: 509.55248
• Monoisotopic Mass: 509.19507098
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2c(OC)cccc2)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccccc1OC
• InChI: InChI=1S/C30H27N3O5/c1-37-25-10-6-3-7-20(25)16-32-17-26(34)33-24(29(32)35)15-22-21-8-4-5-9-23(21)31-27(22)28(33)18-11-13-19(14-12-18)30(36)38-2/h3-14,24,28,31H,15-17H2,1-2H3/t24-,28?/m0/s1
• InChIKey: JJEBPVPWQLCYMF-ZZDYIDRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-[(2-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-[(2-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: 164251203
• PubChem CID: 16398545

CALCULATED PROPERTIES

• Acid pKa: 15.169931
• 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: 55.49015 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