Spiramycin hexanedioate

CAT: 0013-GTR19237456-01Size: 1 gDry Ice: NoHazardous: No

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Description

Spiramycin hexanedioate (Rovamycin) is a macrolide antibiotic derived from Streptomyces ambofaciens, featuring a 16-membered lactone ring and three sugar moieties: mycaminose, forosamine, and mycarose. It is utilized in research for its antibacterial and antiparasitic properties, particularly in studies targeting Toxoplasma gondii in both in vitro and in vivo experimental models.

CAS Number

11034-40-5

Field of Research

Infectious Disease & Virology

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Spiramycin, hexanedioate

CAS Number	11034-40-5
PubChem CID	137699550
IUPAC Name	2-[(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 Formula	C49H84N2O18
Molecular Weight	989.2
Topological Polar Surface Area	270
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	16
Heavy Atom Count	69
Formal Charge	0
Complexity	1480

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

CAS: 11034-40-5

CID: 137699550

Formula: C49H84N2O18

MW: 989.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	989.2
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	16
Exact Mass	988.57191383
Monoisotopic Mass	988.57191383
Topological Polar Surface Area	270 Å²
Heavy Atom Count	69
Formal Charge	0
Complexity	1480
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	19
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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T0819-01	Spiramycin

Spiramycin hexanedioate

Chemical Information

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