(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

• ChemBase ID: 796936
• Molecular Formular: C20H16N2O4
• Molecular Mass: 348.35204
• Monoisotopic Mass: 348.111007
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(Cc3c1nc1ccccc1c3)c2=O
• Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O
• InChI: InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
• InChIKey: VSJKWCGYPAHWDS-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^2,^1^1.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
• IUPAC Traditional name: camptothecin
• Synonyms: CaMptothecine

Database IDs

• CAS Number: 7689-03-4

CALCULATED PROPERTIES

• Acid pKa: 11.710533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2186455
• LogD (pH = 7.4): 1.2202018
• Log P: 1.2202432
• Molar Refractivity: 94.4925 cm^3
• Polarizability: 37.18863 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%