(19S)-10,19-diethyl-7,19-dihydroxy-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: 312912
• Molecular Formular: C22H20N2O5
• Molecular Mass: 392.4046
• Monoisotopic Mass: 392.13722175
• SMILES: c12c3n(Cc1c(c1c(n2)ccc(c1)O)CC)c(=O)c1c(c3)[C@](C(=O)OC1)(CC)O
• Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)O
• InChI: InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1
• InChIKey: FJHBVJOVLFPMQE-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (19S)-10,19-diethyl-7,19-dihydroxy-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: 7-ethyl-10-hydroxycamptothecin
• Synonyms: SN-38

Database IDs

• CAS Number: 86639-52-3

CALCULATED PROPERTIES

• Acid pKa: 9.659211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8634372
• LogD (pH = 7.4): 1.8721043
• Log P: 1.874668
• Molar Refractivity: 106.1156 cm^3
• Polarizability: 41.40167 Å^3
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Topoisomerase

Product Information

• Salt Data: Free Base