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Tylosin A aldol

CAT: 0926-MEA45710-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-MEA45710-01Size:5 mg
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CAS Number
112457-10-0
Smiles
CCC1C (C=C (C=CC (=O) C2 (CC (CC2O) C (C (C (CC (=O) O1) O) C) OC3C (C (C (C (O3) C) OC4CC (C (C (O4) C) O) (C) O) N (C) C) O) C) C) COC5C (C (C (C (O5) C) O) OC) OC
Molecular Formula
C46H77NO17
Molecular Weight
916.1 g/mol
Controlled
No

Chemical Information

Tylosin A aldol
CAS Number112457-10-0
PubChem CID101925529
IUPAC Name(1R,2S,3S,4R,8R,9R,10E,12E,15R,16R)-2-[(2R,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-8-ethyl-4,16-dihydroxy-9-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-3,11,15-trimethyl-7-oxabicyclo[13.2.1]octadeca-10,12-diene-6,14-dione
Molecular FormulaC46H77NO17
Molecular Weight916.1
XLogP0.9
Topological Polar Surface Area242
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count11
Heavy Atom Count64
Formal Charge0
Complexity1610
SMILES
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@]2(C[C@H](C[C@H]2O)[C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)N(C)C)O)C)\C)CO[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)C)O)OC)OC
InChI
InChI=1S/C46H77NO17/c1-13-30-28(21-58-44-41(57-12)40(56-11)36(52)24(4)60-44)16-22(2)14-15-31(49)45(7)19-27(17-32(45)50)38(23(3)29(48)18-33(51)62-30)64-43-37(53)35(47(9)10)39(25(5)61-43)63-34-20-46(8,55)42(54)26(6)59-34/h14-16,23-30,32,34-44,48,50,52-55H,13,17-21H2,1-12H3/b15-14+,22-16+/t23-,24+,25+,26-,27-,28+,29+,30+,32+,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46+/m0/s1
InChIKey
MFIVYDMCCKINAE-NZYYXNDNSA-N
Chemical Structure
2D Structure
2D structure of Tylosin A aldol
CAS: 112457-10-0
CID: 101925529
Formula: C46H77NO17
MW: 916.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight916.1
XLogP30.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count11
Exact Mass915.51914999
Monoisotopic Mass915.51914999
Topological Polar Surface Area242 Ų
Heavy Atom Count64
Formal Charge0
Complexity1610
Isotope Atom Count0
Defined Atom Stereocenter Count22
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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