CAS 1404-88-2 | TYROTHRICIN | CAS Number 1404-88-2

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1404-88-2 | TYROTHRICIN

CAS No: 1404-88-2 Catalog No: AG001CD2 MDL No:

Product Description

Catalog Number:

AG001CD2

Chemical Name:

TYROTHRICIN

CAS Number:

1404-88-2

Molecular Formula:

C165H227N33O30

Molecular Weight:

3152.7710

IUPAC Name:

3-[(3R,6S,9S,12S,15S,17S,20S,22R,25S,28S)-20-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,22,25-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,18,21,24,27-nonaoxo-12-propan-2-yl-1,4,7,10,13,16,19,23,26-nonazabicyclo[26.3.0]hentriacontan-17-yl]propanoic acid

InChI:

InChI=1S/C65H85N11O13/c1-38(2)32-49-60(84)74-52(36-42-20-12-7-13-21-42)65(89)76-31-15-23-53(76)63(87)73-51(34-41-18-10-6-11-19-41)61(85)70-47(33-40-16-8-5-9-17-40)57(81)48(37-54(67)78)71-59(83)46(28-29-55(79)80)68-50(35-43-24-26-44(77)27-25-43)62(86)75-56(39(3)4)64(88)69-45(22-14-30-66)58(82)72-49/h5-13,16-21,24-27,38-39,45-53,56,68,77H,14-15,22-23,28-37,66H2,1-4H3,(H2,67,78)(H,69,88)(H,70,85)(H,71,83)(H,72,82)(H,73,87)(H,74,84)(H,75,86)(H,79,80)/t45-,46-,47+,48-,49-,50-,51-,52+,53-,56-/m0/s1

InChI Key:

NLJVXZFCYKWXLH-DXTIXLATSA-N

SMILES:

OCCNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C(C)C)NC=O)C)CC(C)C)C)CC(C)C)CC(C)C)CC(C)C.NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(C)C)Cc1ccccc1)CCC2)Cc1ccccc1)Cc1ccccc1)C(C)C

EC Number:

215-771-0

Properties

Complexity:

2390

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

1227.633g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

1228.459g/mol

Monoisotopic Mass:

1227.633g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

380A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.9

Literature

Title	Journal
Discovery of potent small-molecule inhibitors of multidrug-resistant Plasmodium falciparum using a novel miniaturized high-throughput luciferase-based assay.	Antimicrobial agents and chemotherapy 20100901
Differential assay for high-throughput screening of antibacterial compounds.	Journal of biomolecular screening 20071201
Evaluation of topical pharyngeal anaesthesia by benzocaine lozenge for upper endoscopy.	Alimentary pharmacology & therapeutics 20060815
Identification of cultivable microorganisms from root canals with apical periodontitis following two-visit endodontic treatment with antibiotics/steroid or calcium hydroxide dressings.	Journal of endodontics 20060101