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Neospiramycin

CAT: 0931-T33635-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T33635-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4617-99-6
Target
Others
Related Pathways
Others
Bioactivity
Neospiramycin is a major metabolite of Spiramycin I.
Smiles
CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C\C=C\C=C\[C@H](OC2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@H]1OC
Molecular Formula
C39H66N2O12
Molecular Weight
754.95
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Neospiramycin

a demycarosil residue of spiramycin

CAS Number4617-99-6
PubChem CID6441295
IUPAC Name[(11Z,13E)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
Molecular FormulaC39H66N2O12
Molecular Weight754.9
XLogP3.1
Topological Polar Surface Area163
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Heavy Atom Count53
Formal Charge0
Complexity1200
SMILES
CCC(=O)OC1CC(=O)OC(C/C=C/C=C\C(C(CC(C(C1OC)OC2C(C(C(C(O2)C)O)N(C)C)O)CC=O)C)OC3CCC(C(O3)C)N(C)C)C
InChI
InChI=1S/C39H66N2O12/c1-11-31(43)51-30-22-32(44)48-24(3)15-13-12-14-16-29(52-33-18-17-28(40(6)7)25(4)49-33)23(2)21-27(19-20-42)37(38(30)47-10)53-39-36(46)34(41(8)9)35(45)26(5)50-39/h12-14,16,20,23-30,33-39,45-46H,11,15,17-19,21-22H2,1-10H3/b13-12+,16-14-
InChIKey
BRCNXLAKVWKNPR-LIACPWMRSA-N
Chemical Structure
2D Structure
2D structure of Neospiramycin
CAS: 4617-99-6
CID: 6441295
Formula: C39H66N2O12
MW: 754.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight754.9
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Exact Mass754.46157554
Monoisotopic Mass754.46157554
Topological Polar Surface Area163 Ų
Heavy Atom Count53
Formal Charge0
Complexity1200
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count15
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19223049-01Neospiramycin
GTR19192213-01Neospiramycin I
AR-S10759-01Spiramycin Impurity 1 (Neospiramycin)
257384-01NeoSpiramycin I discontinued. See 018076
AR-S10751-01Spiramycin EP Impurity A (Neospiramycin I)
AR-S10761-01Spiramycin EP Impurity H (Neospiramycin III)
AR-S10758-01Spiramycin EP Impurity G (Neospiramycin II)

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