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Lymecycline
CAS: 992-21-2 | C29H38N4O10
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
992-21-2
Molecular Formula:
C29H38N4O10
Molecular Mass:
602.64 g/mol
Names and Synonyms:
Lymecycline
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]-
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-
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)]-
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]-
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
Tetracyclinemethylenelysine
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.
Tetracycline-L-methylenelysine
(+)-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
N2-[[(+)-5-Amino-5-carboxypentylamino]methyl]tetracycline
Lymecycline
Tetralysal
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
N-Lysinomethyltetracycline
Armyl
Mucomycin
Tetralisal
Ciclolysal
Tetramyl
Vebicyclysal
Ciclisin
Ciclolysine
Infaciclina
Lisinbiotic
Lisinciclina
Tertamyl
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 602.64 g/mol | CAS Common Chemistry |
| 602.6410000000002 g/mol | RDKit | |
| 602.2587934159999 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 |
| LogP | 0.3861000000000035 | RDKit |
| Molar Refractivity | 152.74219999999994 | RDKit |
