15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17),15-pentaene-4,5-diol

• ChemBase ID: 125568
• Molecular Formular: C18H21NO2S
• Molecular Mass: 315.42984
• Monoisotopic Mass: 315.12929992
• SMILES: Oc1cc2c(cc1O)CCC1C2c2cc(CCC)sc2CN1
• Canonical SMILES: CCCc1sc2c(c1)C1C(NC2)CCc2c1cc(O)c(c2)O
• InChI: InChI=1S/C18H21NO2S/c1-2-3-11-7-13-17(22-11)9-19-14-5-4-10-6-15(20)16(21)8-12(10)18(13)14/h6-8,14,18-21H,2-5,9H2,1H3
• InChIKey: REHAKLRYABHSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-propyl-14-thia-11-azatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-2(7),3,5,13(17),15-pentaene-4,5-diol
• IUPAC Traditional name: 15-propyl-14-thia-11-azatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-2(7),3,5,13(17),15-pentaene-4,5-diol
• Synonyms: A-86929

Database IDs

• CAS Number: 166591-11-3
• PubChem SID: 162219918
• PubChem CID: 9841398; 44212156
• CHEMBL: 28338
• Chemspider ID: 8017113
• Wikipedia Title: A-86929

CALCULATED PROPERTIES

• Acid pKa: 6.882852
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0089397
• LogD (pH = 7.4): 3.2222536
• Log P: 3.3129978
• Molar Refractivity: 89.796 cm^3
• Polarizability: 34.33708 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true