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(8aS) -8a-Bromoalbomitomycin A

CAT: 0024-sc-503957Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-503957Size:1 mg
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CAS Number
132830-44-5

Chemical Information

(8aS)-8a-Bromoalbomitomycin A
CAS Number132830-44-5
PubChem CID131699027
IUPAC Name[(1R,3S,4R,7R,8S,9S)-9-bromo-7,11-dimethoxy-12-methyl-10,13-dioxo-2-aza-6-azoniapentacyclo[7.4.0.01,6.02,4.03,7]tridec-11-en-8-yl]methyl carbamate
Molecular FormulaC16H19BrN3O6+
Molecular Weight429.24
XLogP-0.3
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge1
Complexity831
SMILES
CC1=C(C(=O)[C@@]2([C@H]([C@]3([C@@H]4[C@@H]5N4[C@]2(C1=O)[NH+]3C5)OC)COC(=O)N)Br)OC
InChI
InChI=1S/C16H18BrN3O6/c1-6-9(24-2)12(22)14(17)8(5-26-13(18)23)15(25-3)10-7-4-19(15)16(14,11(6)21)20(7)10/h7-8,10H,4-5H2,1-3H3,(H2,18,23)/p+1/t7-,8-,10+,14-,15-,16+,20?/m1/s1
InChIKey
IKZLWYIJXWIKPR-OXEMDJEWSA-O
Chemical Structure
2D Structure
2D structure of (8aS)-8a-Bromoalbomitomycin A
CAS: 132830-44-5
CID: 131699027
Formula: C16H19BrN3O6+
MW: 429.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.24
XLogP3-0.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass428.04572
Monoisotopic Mass428.04572
Topological Polar Surface Area112 Ų
Heavy Atom Count26
Formal Charge1
Complexity831
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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