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Tigecycline-d9

CAT: 0024-sc-474098Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-474098Size:1 mg
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CAS Number
2699607-86-6

Chemical Information

Tigecycline-D9
CAS Number2699607-86-6
PubChem CID119081667
IUPAC Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Molecular FormulaC29H39N5O8
Molecular Weight594.7
XLogP1.1
Topological Polar Surface Area206
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity1240
SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NCC(=O)NC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C
InChI
InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36-37,40,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1/i1D3,2D3,3D3
InChIKey
SOVUOXKZCCAWOJ-LCXUVLLNSA-N
Chemical Structure
2D Structure
2D structure of Tigecycline-D9
CAS: 2699607-86-6
CID: 119081667
Formula: C29H39N5O8
MW: 594.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight594.7
XLogP31.1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass594.33635393
Monoisotopic Mass594.33635393
Topological Polar Surface Area206 Ų
Heavy Atom Count42
Formal Charge0
Complexity1240
Isotope Atom Count9
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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