(+/-) -E-Homocamptothecin

CAT: 0926-LHA66840-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-LHA66840-02Size:50 mg

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CAS Number

186668-40-6

MDL Number

MFCD20926419

Smiles

CCC1 (CC (=O) OCC2=C1C=C3C4=NC5=CC=CC=C5C=C4CN3C2=O) O

Molecular Formula

C21H18N2O4

Molecular Weight

362.4 g/mol

Controlled

Chemical Information

E-Homocamptothecin, (+-)-

CAS Number	186668-40-6
PubChem CID	9863779
IUPAC Name	20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
Molecular Formula	C21H18N2O4
Molecular Weight	362.4
XLogP	0.7
Topological Polar Surface Area	79.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	27
Formal Charge	0
Complexity	757

SMILES

CCC1(CC(=O)OCC2=C1C=C3C4=NC5=CC=CC=C5C=C4CN3C2=O)O

InChI

InChI=1S/C21H18N2O4/c1-2-21(26)9-18(24)27-11-14-15(21)8-17-19-13(10-23(17)20(14)25)7-12-5-3-4-6-16(12)22-19/h3-8,26H,2,9-11H2,1H3

InChIKey

PAEZRCINULFAGO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 186668-40-6

CID: 9863779

Formula: C21H18N2O4

MW: 362.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	362.4
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	362.12665706
Monoisotopic Mass	362.12665706
Topological Polar Surface Area	79.7 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	757
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

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