Eritoran supplier | CasNO.185955-34-4

Name
Eritoran
EINECS
CAS No. 185955-34-4
Density 1.14g/cm³
Solubility
Melting Point
Formula C₆₆H₁₂₆N₂O₁₉P₂
Boiling Point
Molecular Weight 1313.66
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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);
PSA 324.57000
LogP 16.14580

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

Product Name

Eritoran

Eritoran Specification

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