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Isovalerylspiramycin I

CAT: 1596-AR-S10752-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-S10752-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
267662-22-6
Molecular Formula
C48H82N2O15
Molecular Weight
927.18
API Name
Spiramycin

Chemical Information

Isovalerylspiramycin I

Shengjimycin E has been reported in Streptomyces spiramyceticus with data available.

CAS Number267662-22-6
PubChem CID101485376
IUPAC Name[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
Molecular FormulaC48H82N2O15
Molecular Weight927.2
XLogP3.9
Topological Polar Surface Area201
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count15
Heavy Atom Count65
Formal Charge0
Complexity1550
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)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C
InChI
InChI=1S/C48H82N2O15/c1-27(2)23-37(53)63-46-32(7)60-40(26-48(46,8)56)64-43-31(6)61-47(42(55)41(43)50(11)12)65-44-33(21-22-51)24-28(3)36(62-39-20-19-34(49(9)10)30(5)59-39)18-16-14-15-17-29(4)58-38(54)25-35(52)45(44)57-13/h14-16,18,22,27-36,39-47,52,55-56H,17,19-21,23-26H2,1-13H3/b15-14+,18-16+/t28-,29-,30-,31-,32+,33+,34+,35-,36+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48-/m1/s1
InChIKey
GCIQAGXAZPUQNA-YDPAJNKASA-N
Chemical Structure
2D Structure
2D structure of Isovalerylspiramycin I
CAS: 267662-22-6
CID: 101485376
Formula: C48H82N2O15
MW: 927.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight927.2
XLogP33.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count15
Exact Mass926.57151991
Monoisotopic Mass926.57151991
Topological Polar Surface Area201 Ų
Heavy Atom Count65
Formal Charge0
Complexity1550
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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