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Oxytetracycline EP Impurity C

CAT: 0926-IO179636-01Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0926-IO179636-01Size:0.5 mg
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CAS Number
7647-65-6
Smiles
O[C@@]12[C@@] ([C@@H] (O) [C@]3 (C (=C1O) C (=O) C=4C ([C@@]3 (C) O) =CC=CC4O) [H]) ([C@H] (N (C) C) C (O) =C (C (C) =O) C2=O) [H]
Molecular Formula
C23H25NO9
Molecular Weight
459.45 g/mol
Controlled
No

Chemical Information

Terramycin-X
CAS Number7647-65-6
PubChem CID76970888
IUPAC Name(1S,4aR,11S,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-4,4a,6,7,11,12-hexahydroxy-11-methyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione
Molecular FormulaC23H25NO9
Molecular Weight459.4
XLogP-1.3
Topological Polar Surface Area176
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity1000
SMILES
CC(=O)C1=C([C@@]2([C@@H]([C@H]([C@H]3C(=C(C4=C([C@@]3(C)O)C=CC=C4O)O)C2=O)O)[C@@H](C1=O)N(C)C)O)O
InChI
InChI=1S/C23H25NO9/c1-8(25)11-18(28)16(24(3)4)15-19(29)14-13(21(31)23(15,33)20(11)30)17(27)12-9(22(14,2)32)6-5-7-10(12)26/h5-7,14-16,19,26-27,29-30,32-33H,1-4H3/t14-,15-,16+,19+,22-,23-/m1/s1
InChIKey
IEXLMWZQCURUMB-JSILLTCQSA-N
Chemical Structure
2D Structure
2D structure of Terramycin-X
CAS: 7647-65-6
CID: 76970888
Formula: C23H25NO9
MW: 459.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight459.4
XLogP3-1.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Exact Mass459.15293138
Monoisotopic Mass459.15293138
Topological Polar Surface Area176 Ų
Heavy Atom Count33
Formal Charge0
Complexity1000
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