(10S)-10-{[(2S,9S,9aS)-9-hydroxy-2-(2-methylpropyl)-3-oxo-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-9-yl]methyl}-1,9,12-triazatetracyclo[9.8.0.02,7.013,18]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione

• ChemBase ID: 125962
• Molecular Formular: C31H29N5O4
• Molecular Mass: 535.59306
• Monoisotopic Mass: 535.22195443
• SMILES: O=c1c2ccccc2nc2n1c1ccccc1C(=O)N[C@H]2C[C@]1(O)c2c(cccc2)N2C(=O)[C@@H](N[C@H]12)CC(C)C
• Canonical SMILES: CC(C[C@@H]1N[C@H]2N(C1=O)c1c([C@@]2(O)C[C@@H]2NC(=O)c3c(n4c2nc2ccccc2c4=O)cccc3)cccc1)C
• InChI: InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30-,31-/m0/s1
• InChIKey: MGMRIOLWEROPJY-FPACPZPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-10-{[(2S,9S,9aS)-9-hydroxy-2-(2-methylpropyl)-3-oxo-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-9-yl]methyl}-1,9,12-triazatetracyclo[9.8.0.0^2,^7.0^1^3,^1^8]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione
• IUPAC Traditional name: asperlicin
• Synonyms: Asperlicin

Database IDs

• CAS Number: 93413-04-8
• PubChem SID: 162220305
• PubChem CID: 3035433
• CHEMBL: 283117
• Chemspider ID: 2299674
• Wikipedia Title: Asperlicin

CALCULATED PROPERTIES

• Acid pKa: 12.894615
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.0295968
• LogD (pH = 7.4): 3.1349483
• Log P: 3.136473
• Molar Refractivity: 149.6359 cm^3
• Polarizability: 56.752052 Å^3
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false