Exatecan intermediate 13

CAT: 0013-GTR19280943-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19280943-01Size:10 mg

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Description

Exatecanintermediate 13 is an impurity of Exatecan.

CAS Number

127452-30-6

Smiles

O=C (OCC) C (C=1C=C2N (C (=O) C1CNC (=O) C) CCC32OCCO3) CC

Molecular Formula

C19H26N2O6

Molecular Weight

378.43

Notes

For research use only.

Chemical Information

Ethyl 2-(6-(acetamidomethyl)-5-oxo-2,3-dihydro-5H-spiro[indolizine-1,2'-[1,3]dioxolan]-7-yl)butanoate

CAS Number	127452-30-6
PubChem CID	15077096
IUPAC Name	ethyl 2-[6'-(acetamidomethyl)-5'-oxospiro[1,3-dioxolane-2,1'-2,3-dihydroindolizine]-7'-yl]butanoate
Molecular Formula	C19H26N2O6
Molecular Weight	378.4
XLogP	0.1
Topological Polar Surface Area	94.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	27
Formal Charge	0
Complexity	705

SMILES

CCC(C1=C(C(=O)N2CCC3(C2=C1)OCCO3)CNC(=O)C)C(=O)OCC

InChI

InChI=1S/C19H26N2O6/c1-4-13(18(24)25-5-2)14-10-16-19(26-8-9-27-19)6-7-21(16)17(23)15(14)11-20-12(3)22/h10,13H,4-9,11H2,1-3H3,(H,20,22)

InChIKey

NUBGXUXEHJSOJD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 127452-30-6

CID: 15077096

Formula: C19H26N2O6

MW: 378.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	378.4
XLogP3	0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	378.17908655
Monoisotopic Mass	378.17908655
Topological Polar Surface Area	94.2 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	705
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes