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Spiramycin hexanedioate

CAT: 0926-LAA03440-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0926-LAA03440-01Size:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
11034-40-5
Smiles
C1=C (C (=NC (=N1) Cl) C (F) (F) F) O
Molecular Formula
C49H84N2O18
Molecular Weight
989.2 g/mol
Controlled
No

Chemical Information

Spiramycin, hexanedioate
CAS Number11034-40-5
PubChem CID137699550
IUPAC Name2-[(11Z,13Z)-6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde;hexanedioic acid
Molecular FormulaC49H84N2O18
Molecular Weight989.2
Topological Polar Surface Area270
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count20
Rotatable Bond Count16
Heavy Atom Count69
Formal Charge0
Complexity1480
SMILES
CC1C/C=C\C=C/C(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C.C(CCC(=O)O)CC(=O)O
InChI
InChI=1S/C43H74N2O14.C6H10O4/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34;7-5(8)3-1-2-4-6(9)10/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3;1-4H2,(H,7,8)(H,9,10)/b13-12-,16-14-;
InChIKey
PLQDGTZICFBBSO-CZOLOJNISA-N
Chemical Structure
2D Structure
2D structure of Spiramycin, hexanedioate
CAS: 11034-40-5
CID: 137699550
Formula: C49H84N2O18
MW: 989.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight989.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count20
Rotatable Bond Count16
Exact Mass988.57191383
Monoisotopic Mass988.57191383
Topological Polar Surface Area270 Ų
Heavy Atom Count69
Formal Charge0
Complexity1480
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count19
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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