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Spiramycin Embonate

CAT: 0013-GTR19153273-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19153273-01Size:1 g
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Description
Spiramycin Embonate (also known as Spira 200; CAS number: 67724-08-7) is a compound with a purity of Spiramycin 67-73%, embonic acid 27-33%.
CAS Number
67724-08-7
Product Name Alternative
Spira 200
Purity
Spiramycin 67-73%, embonic acid 27-33%
Solubility
Soluble in most organic solvents
Smiles
CC1CC=CC=CC (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.C1=CC=C2C (=C1) C=C (C (=C2CC3=C (C (=CC4=CC=CC=C43) C (=O) O) O) O) C (=O) O
Molecular Formula
C23H16O6-Unspecified
Storage Conditions
Storage Temp: Ambient
Notes
For research use only.

Chemical Information

Spiramycin embonate
CAS Number67724-08-7
PubChem CID6450350
IUPAC Name4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2S,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
Molecular FormulaC66H90N2O20
Molecular Weight1231.4
Topological Polar Surface Area310
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count22
Rotatable Bond Count15
Heavy Atom Count88
Formal Charge0
Complexity1940
SMILES
C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@@H]4CC[C@@H]([C@H](O4)C)N(C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O
InChI
InChI=1S/C43H74N2O14.C23H16O6/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;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/b13-12+,16-14+;/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34-,35+,36-,37-,38-,39+,40+,41+,42+,43-;/m1./s1
InChIKey
BJKLPSFSLQTCGC-ZFURAGCBSA-N
Chemical Structure
2D Structure
2D structure of Spiramycin embonate
CAS: 67724-08-7
CID: 6450350
Formula: C66H90N2O20
MW: 1231.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1231.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count22
Rotatable Bond Count15
Exact Mass1230.60869326
Monoisotopic Mass1230.60869326
Topological Polar Surface Area310 Ų
Heavy Atom Count88
Formal Charge0
Complexity1940
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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