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12-Ethyl-9-hydroxycamptothecin

CAT: 0804-HY-N2063-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N2063-01Size:5 mg
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Description
12-Ethyl-9-hydroxycamptothecin is a derivative of Camptothecin. Camptothecin (CPT), a kind of alkaloid, is a DNA topoisomerase I (Topo I) inhibitor with an IC50 of 679 nM[1].
CAS Number
119577-28-5
UNSPSC
12352005
Hazard Statement
H301
Target
Topoisomerase
Type
Natural Products
Related Pathways
Cell Cycle/DNA Damage
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/12-ethyl-9-hydroxycamptothecin.html
Purity
99.89
Solubility
DMSO : 83.33 mg/mL (ultrasonic)
Smiles
O=C1[C@](O)(CC)C2=C(CO1)C(N3CC4=CC5=C(O)C=CC(CC)=C5N=C4C3=C2)=O
Molecular Formula
C22H20N2O5
Molecular Weight
392.40
Precautions
H301
References & Citations
[1]Luzzio MJ, et al. Synthesis and antitumor activity of novel water soluble derivatives of camptothecin as specific inhibitors of topoisomerase I. J Med Chem. 1995;38 (3) :395-401.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

12-Ethyl-9-hydroxycamptothecin
CAS Number119577-28-5
PubChem CID135423054
IUPAC Name(19S)-5,19-diethyl-8,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
Molecular FormulaC22H20N2O5
Molecular Weight392.4
XLogP1.4
Topological Polar Surface Area100
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity820
SMILES
CCC1=C2C(=C(C=C1)O)C=C3CN4C(=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)C3=N2
InChI
InChI=1S/C22H20N2O5/c1-3-11-5-6-17(25)13-7-12-9-24-16(19(12)23-18(11)13)8-15-14(20(24)26)10-29-21(27)22(15,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1
InChIKey
KWUQFLSWWSXTSZ-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of 12-Ethyl-9-hydroxycamptothecin
CAS: 119577-28-5
CID: 135423054
Formula: C22H20N2O5
MW: 392.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.4
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass392.13722174
Monoisotopic Mass392.13722174
Topological Polar Surface Area100 Ų
Heavy Atom Count29
Formal Charge0
Complexity820
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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