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BMS 310705

CAT: 0013-GTR19212404-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212404-02Size:50 mg
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Description
BMS 310705 (21-Aminoepothilone B) is an analog of Epothilone B designed for cancer research. It demonstrates potent activity against ovarian, renal, bladder, and lung carcinoma models by inducing mitochondrial-mediated apoptosis, as shown in both in vitro and in vivo studies.
CAS Number
280578-49-6
Field of Research
Cell Biology
Smiles
C[C@@]12[C@@] (O1) (C[C@@H] (\C (=C\C=3N=C (CN) SC3) \C) OC (=O) C[C@H] (O) C (C) (C) C (=O) [C@H] (C) [C@@H] (O) [C@@H] (C) CCC2) [H]
Molecular Formula
C27H42N2O6S
Molecular Weight
522.70
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

21-Aminoepothilone B
CAS Number280578-49-6
PubChem CID9828138
IUPAC Name(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
Molecular FormulaC27H42N2O6S
Molecular Weight522.7
XLogP2.7
Topological Polar Surface Area164
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count36
Formal Charge0
Complexity835
SMILES
C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)CN)/C)C
InChI
InChI=1S/C27H42N2O6S/c1-15-8-7-9-27(6)21(35-27)11-19(16(2)10-18-14-36-22(13-28)29-18)34-23(31)12-20(30)26(4,5)25(33)17(3)24(15)32/h10,14-15,17,19-21,24,30,32H,7-9,11-13,28H2,1-6H3/b16-10+/t15-,17+,19-,20-,21-,24-,27+/m0/s1
InChIKey
PFJFPBDHCFMQPN-RGJAOAFDSA-N
Chemical Structure
2D Structure
2D structure of 21-Aminoepothilone B
CAS: 280578-49-6
CID: 9828138
Formula: C27H42N2O6S
MW: 522.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.7
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass522.27635824
Monoisotopic Mass522.27635824
Topological Polar Surface Area164 Ų
Heavy Atom Count36
Formal Charge0
Complexity835
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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