2-({17-oxo-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-18-yl}sulfanyl)acetic acid

• ChemBase ID: 202769
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: N12C3(N=C4C1=CC(=O)C(=C4)SCC(=O)O)C(CC1=C2CCCC1)CCCC3
• Canonical SMILES: OC(=O)CSC1=CC2=NC34N(C2=CC1=O)C1=C(CC4CCCC3)CCCC1
• InChI: InChI=1S/C21H24N2O3S/c24-18-11-17-15(10-19(18)27-12-20(25)26)22-21-8-4-3-6-14(21)9-13-5-1-2-7-16(13)23(17)21/h10-11,14H,1-9,12H2,(H,25,26)
• InChIKey: WPYJKQMHFATMFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({17-oxo-14,21-diazapentacyclo[12.7.0.0^1,^6.0^8,^1^3.0^1^5,^2^0]henicosa-8(13),15,18,20-tetraen-18-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({17-oxo-14,21-diazapentacyclo[12.7.0.0^1,^6.0^8,^1^3.0^1^5,^2^0]henicosa-8(13),15,18,20-tetraen-18-yl}sulfanyl)acetic acid

Database IDs

• PubChem SID: 164258679
• PubChem CID: 4554093

CALCULATED PROPERTIES

• Acid pKa: 3.5748518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2690257
• LogD (pH = 7.4): 0.12463752
• Log P: 1.3930492
• Molar Refractivity: 109.8982 cm^3
• Polarizability: 40.585003 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds