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Molecule

Lymecycline

CAS: 992-21-2 · C29H38N4O10

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
992-21-2
Molecular Formula
C29H38N4O10
Molecular Mass
602.64 g/mol

Identifiers

CAS Registry Number

992-21-2

SMILES

CN(C)[C@@H]1C(O)=C(C(O)=NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12

InChI Key

AHEVKYYGXVEWNO-UEPZRUIBSA-N

InChI

InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1

Names and Synonyms

  • Lymecycline Common Name
  • L-Lysine, N6-[[[[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenyl]carbonyl]amino]methyl]- Synonym
  • Lysine, N6-[[4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamido]methyl]-, L- Synonym
  • L-Lysine, N6-[[[[4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenyl]carbonyl]amino]methyl]-, [4S-(4α,4aα,5aα,6β,12aα)]- Synonym
  • Lysine, N6-[[4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamido]methyl]- Synonym
  • N6-[[[[(4S,4aS,5aS,6S,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenyl]carbonyl]amino]methyl]-L-lysine Synonym
  • Tetracyclinemethylenelysine Synonym
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, lysinemethylene deriv. Synonym
  • Tetracycline-L-methylenelysine Synonym
  • (+)-N-(5-Amino-5-carboxypentylaminomethyl)-4-dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxonaphthacene-2-carboxamide Synonym
  • N2-[[(+)-5-Amino-5-carboxypentylamino]methyl]tetracycline Synonym
  • Lymecycline Synonym
  • Tetralysal Synonym
  • N6-[[4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamido]methyl]lysine Synonym
  • N-Lysinomethyltetracycline Synonym
  • Armyl Synonym
  • Mucomycin Synonym
  • Tetralisal Synonym
  • Ciclolysal Synonym
  • Tetramyl Synonym
  • Vebicyclysal Synonym
  • Ciclisin Synonym
  • Ciclolysine Synonym
  • Infaciclina Synonym
  • Lisinbiotic Synonym
  • Lisinciclina Synonym
  • Tertamyl Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 602.64 g/mol CAS Common Chemistry
602.6410000000002 g/mol RDKit
602.641 g/mol RDKit
Canonical SMILES O=C(O)C(N)CCCCNCNC(=O)C=1C(=O)C2(O)C(O)=C3C(=O)C=4C(O)=CC=CC4C(O)(C)C3CC2C(C1O)N(C)C CAS Common Chemistry
InChI InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1 CAS Common Chemistry
InChI Key InChIKey=AHEVKYYGXVEWNO-UEPZRUIBSA-N CAS Common Chemistry
Name Lymecycline CAS Common Chemistry
Heavy Atom Count 43 RDKit
Hydrogen Bond Acceptors 12 RDKit
Hydrogen Bond Donors 9 RDKit
Rotatable Bonds 10 RDKit
Aromatic Ring Count 1 RDKit
Topological Polar Surface Area 246.46999999999994 Ų RDKit
246.47 Ų RDKit
246.24 Ų chempirical lib
LogP 0.3861000000000035 RDKit
0.3861 RDKit
Molar Refractivity 152.74219999999994 cm³/mol RDKit
Ring Count 4 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.5172 RDKit
0.52 chempirical lib
Exact Mass 602.2587934159999 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 = 602.64 g/mol. Edit any field — others recompute live.

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