CAS No.185955-34-4,Eritoran Suppliers

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Basic Information

Molecular Structure:
CAS No.:	185955-34-4
Name:	Eritoran

Formula:	C₆₆H₁₂₆N₂O₁₉P₂
Molecular Weight:	1313.66
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);
Density:	1.14g/cm³
PSA:	324.57000
LogP:	16.14580

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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