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Molecule

Tylosin Phosphate

CAS: 1405-53-4 · C46H80NO21P

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
1405-53-4
Molecular Formula
C46H80NO21P
Molecular Mass
1014.11 g/mol

Identifiers

CAS Registry Number

1405-53-4

SMILES

CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=P(O)(O)O

InChI Key

NBOODGNJLRRJNA-IAGPQMRQSA-N

InChI

InChI=1S/C46H77NO17.H3O4P/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;1-5(2,3)4/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;(H3,1,2,3,4)/b15-14+,23-18+;/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;/m1./s1

Names and Synonyms

  • Tylosin Phosphate Synonym
  • Tylosin, phosphate (1:?) Synonym
  • Tylosin, phosphate (salt) Synonym
  • Oxacyclohexadecane, tylosin deriv. Synonym
  • Tylosin phosphate Synonym
  • Tylan 10 premix Synonym
  • Tylan 40 premix Synonym
  • Pharmasine TB Synonym
  • Tylan 100 Synonym
  • Tylan Synonym
  • Tylan 10 Plus Synonym
  • Hog Grow-R-Mix 4000 Synonym
  • Hog Grow-R-Mix 800 Synonym
  • Webel Tylan Premix Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 1014.11 g/mol CAS Common Chemistry
1014.1060000000003 g/mol RDKit
1014.106 g/mol RDKit
Canonical SMILES O=CCC1CC(C(=O)C=CC(=CC(COC2OC(C)C(O)C(OC)C2OC)C(OC(=O)CC(O)C(C)C1OC3OC(C)C(OC4OC(C)C(O)C(O)(C)C4)C(N(C)C)C3O)CC)C)C.O=P(O)(O)O CAS Common Chemistry
InChI InChI=1S/C46H77NO17.H3O4P/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;1-5(2,3)4/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;(H3,1,2,3,4)/b15-14+,23-18+;/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;/m1./s1 CAS Common Chemistry
InChI Key InChIKey=NBOODGNJLRRJNA-IAGPQMRQSA-N CAS Common Chemistry
Name Tylosin phosphate CAS Common Chemistry
Heavy Atom Count 69 RDKit
Hydrogen Bond Acceptors 19 RDKit
Hydrogen Bond Donors 8 RDKit
Rotatable Bonds 13 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 316.43 Ų RDKit
329.79 Ų chempirical lib
LogP 0.9049000000000109 RDKit
0.9049 RDKit
Molar Refractivity 244.60089999999929 cm³/mol RDKit
Ring Count 4 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.8478 RDKit
0.85 chempirical lib
Exact Mass 1013.4960452100003 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 1014.11 g/mol. Edit any field — others recompute live.

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