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Destomycin A

CAT: 0926-FD166104-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FD166104-04Size:100 mg
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CAS Number
14918-35-5
Smiles
CN[C@@H]1C[C@@H] ([C@H] ([C@@H] ([C@H]1O) O[C@H]2[C@@H]3[C@H] ([C@H] ([C@H] (O2) CO) O) OC4 (O3) [C@@H] ([C@H] ([C@H] ([C@H] (O4) [C@H] (CO) N) O) O) O) O) N
Molecular Formula
C20H37N3O13
Molecular Weight
527.52 g/mol
Controlled
No

Chemical Information

Destomycin A

structure given in first source

CAS Number14918-35-5
PubChem CID502206
IUPAC Name(3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1S,2R,3S,5R,6S)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol
Molecular FormulaC20H37N3O13
Molecular Weight527.5
XLogP-6.6
Topological Polar Surface Area272
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count16
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity756
SMILES
CN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@H]([C@H]([C@H](O4)[C@H](CO)N)O)O)O)O)N
InChI
InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6-,7+,8+,9+,10-,11-,12+,13-,14+,15-,16-,17-,18+,19-,20?/m0/s1
InChIKey
GRRNUXAQVGOGFE-SVNOMHMPSA-N
Chemical Structure
2D Structure
2D structure of Destomycin A
CAS: 14918-35-5
CID: 502206
Formula: C20H37N3O13
MW: 527.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.5
XLogP3-6.6
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count16
Rotatable Bond Count6
Exact Mass527.23263824
Monoisotopic Mass527.23263824
Topological Polar Surface Area272 Ų
Heavy Atom Count36
Formal Charge0
Complexity756
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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