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Nemorubicin HCL

CAT: 0013-GTR19209208-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209208-01Size:25 mg
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Description
Nemorubicin HCL
CAS Number
108943-08-4
Field of Research
Cell Biology, Molecular Biology
Smiles
OC=1C2=C ([C@@H] (O[C@H]3C[C@@H] ([C@H] (O) [C@H] (C) O3) N4C[C@@H] (OC) OCC4) C[C@@] (C (CO) =O) (O) C2) C (O) =C5C1C (=O) C=6C (C5=O) =C (OC) C=CC6.Cl
Molecular Formula
C32H38ClNO13
Molecular Weight
680.1
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Nemorubicin Hydrochloride

Nemorubicin Hydrochloride is the hydrochloride salt form of nemorubicin, a morpholinyl analogue of the anthracycline doxorubicin with antineoplastic activity. Nemorubicin is metabolized via the P450 CYP3A enzyme to a highly cytotoxic derivative. Unlike most anthracyclines, nemorubicin is a topoisomerase I inhibitor and appears to exert its effect through the nucleotide excision repair (NER) system. In addition, this agent does not show cross-resistance with other anthracyclines.

CAS Number108943-08-4
PubChem CID23624207
IUPAC Name(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
Molecular FormulaC32H38ClNO13
Molecular Weight680.1
Topological Polar Surface Area202
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count47
Formal Charge0
Complexity1160
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N6CCO[C@@H](C6)OC)O.Cl
InChI
InChI=1S/C32H37NO13.ClH/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39;/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3;1H/t14-,17-,19-,21-,22-,27+,32-;/m0./s1
InChIKey
DSXDXWLGVADASF-QQFKZXDBSA-N
Chemical Structure
2D Structure
2D structure of Nemorubicin Hydrochloride
CAS: 108943-08-4
CID: 23624207
Formula: C32H38ClNO13
MW: 680.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight680.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass679.2031680
Monoisotopic Mass679.2031680
Topological Polar Surface Area202 Ų
Heavy Atom Count47
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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