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Name	Eritoran	EINECS	N/A
CAS No.	185955-34-4	Density	1.14g/cm³
PSA	324.57000	LogP	16.14580
Solubility	N/A	Melting Point	N/A
Formula	C₆₆H₁₂₆N₂O₁₉P₂	Boiling Point	N/A
Molecular Weight	1313.66	Flash Point	N/A
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	a-D-Glucopyranose,3-O-decyl-2-deoxy-6-O-[2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[[(11Z)-1-oxo-11-octadecen-1-yl]amino]-4-O-phosphono-b-D-glucopyranosyl]-2-[(1,3-dioxotetradecyl)amino]-,1-(dihydrogen phosphate);

Eritoran Specification

1. Introduction of Eritoran

Eritoran, with the systematic name of [(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate, is one kind of medicine. Eritoran is an investigational drug for the treatment of severe sepsis, an excessive inflammatory response to an infection.

2. Properties of Eritoran

Physical properties about Eritoran are: (1)ACD/LogP: 17.81; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 13.2; (4)ACD/LogD (pH 7.4): 11.69; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 2908118.25; (8)ACD/KOC (pH 7.4): 88986.11; (9)#H bond acceptors: 21; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 60; (12)Polar Surface Area: 284.67Å².

3. Structure Descriptors of Eritoran

You could convert the following datas into the molecular structure:
1).SMILES: [Na+].[Na+].[Na+].[Na+].O=P([O-])([O-])O[C@H]1O[C@@H]([C@@H](O)[C@H](OCCCCCCCCCC)[C@H]1NC(=O)CC(=O)CCCCCCCCCCC)CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@H](OC)CCCCCCC)[C@H]2NC(=O)CCCCCCC CC\C=C/CCCCCC
2).InChI: InChI=1/C66H126N2O19P2.4Na/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2;;;;/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78);;;;/q;4*+1/p-4/b26-25-;;;;/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-;;;;/m1..../s1
3).InChIKey: FEMINZOAAWPBPP-SDFKCJNWBN
4).Std. InChI: InChI=1S/C66H126N2O19P2.4Na/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2;;;;/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78);;;;/q;4*+1/p-4/b26-25-;;;;/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-;;;;/m1..../s1

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