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N-Desmethyl Topotecan

CAT: 0572-TRC-D294400-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D294400-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
190710-79-3
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CNC)c(O)ccc5nc34)C2=O
Molecular Formula
C22 H21 N3 O5
Molecular Weight
407.42
InChI
InChI=1S/C22H21N3O5/c1-3-22(29)15-7-17-19-11(9-25(17)20(27)14(15)10-30-21(22)28)6-12-13(8-23-2)18(26)5-4-16(12)24-19/h4-7,23,26,29H,3,8-10H2,1-2H3/t22-/m0/s1
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

N-Desmethyl Topotecan

metabolite of topotecan; structure in first source ; sk&f-105992, the carboxylate form of topotecan

CAS Number190710-79-3
PubChem CID9931216
IUPAC Name(19S)-19-ethyl-7,19-dihydroxy-8-(methylaminomethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
Molecular FormulaC22H21N3O5
Molecular Weight407.4
XLogP0.6
Topological Polar Surface Area112
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity839
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CNC)O)N=C4C3=C2)O
InChI
InChI=1S/C22H21N3O5/c1-3-22(29)15-7-17-19-11(9-25(17)20(27)14(15)10-30-21(22)28)6-12-13(8-23-2)18(26)5-4-16(12)24-19/h4-7,23,26,29H,3,8-10H2,1-2H3/t22-/m0/s1
InChIKey
ZWUJOGCYOWLZFL-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of N-Desmethyl Topotecan
CAS: 190710-79-3
CID: 9931216
Formula: C22H21N3O5
MW: 407.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight407.4
XLogP30.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass407.14812078
Monoisotopic Mass407.14812078
Topological Polar Surface Area112 Ų
Heavy Atom Count30
Formal Charge0
Complexity839
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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