(2S)-4-(2-hydroxy-2-phenylethyl)-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 209988
• Molecular Formular: C30H29N3O4
• Molecular Mass: 495.56896
• Monoisotopic Mass: 495.21580642
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CC(c1ccccc1)O)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CC(c1ccccc1)O
• InChI: InChI=1S/C30H29N3O4/c1-30-28-27(21-13-6-8-14-23(21)31-28)22(20-12-7-9-15-25(20)37-2)16-33(30)26(35)18-32(29(30)36)17-24(34)19-10-4-3-5-11-19/h3-15,22,24,31,34H,16-18H2,1-2H3/t22?,24?,30-/m0/s1
• InChIKey: IICKFLILYGIDHP-XUOXIDSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2-hydroxy-2-phenylethyl)-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-(2-hydroxy-2-phenylethyl)-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164265898
• PubChem CID: 16403058

CALCULATED PROPERTIES

• Acid pKa: 14.028937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0998762
• LogD (pH = 7.4): 3.0998762
• Log P: 3.0998762
• Molar Refractivity: 140.3501 cm^3
• Polarizability: 55.380497 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds