(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide

C127H172N8O58S — CID 158066608

IUPAC(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide
SMILESCC(C)(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCCNC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCNC(=O)CCN1C(=O)C=CC1=O.C[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCCCOc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc1COC(=O)C(C)(C)C.O=S(=O)=O
InChIInChI=1S/C35H48N2O14.C32H44N2O14.C31H42N2O13.C29H38N2O14.O3S/c1-20(17-22(38)9-6-5-7-15-37-25(39)12-13-26(37)40)31(44)36-14-8-16-48-24-18-23(11-10-21(24)19-49-34(47)35(2,3)4)50-33-29(43)27(41)28(42)30(51-33)32(45)46;1-32(2,3)31(43)46-18-19-8-9-20(47-30-27(40)25(38)26(39)28(48-30)29(41)42)17-21(19)45-16-15-44-14-12-33-22(35)7-5-4-6-13-34-23(36)10-11-24(34)37;1-31(2,3)30(42)44-17-18-9-10-19(45-29-26(39)24(37)25(38)27(46-29)28(40)41)16-20(18)43-15-7-13-32-21(34)8-5-4-6-14-33-22(35)11-12-23(33)36;1-29(2,3)28(40)43-15-16-4-5-17(44-27-24(37)22(35)23(36)25(45-27)26(38)39)14-18(16)42-13-12-41-11-9-30-19(32)8-10-31-20(33)6-7-21(31)34;1-4(2)3/h10-13,18,20,27-30,33,41-43H,5-9,14-17,19H2,1-4H3,(H,36,44)(H,45,46);8-11,17,25-28,30,38-40H,4-7,12-16,18H2,1-3H3,(H,33,35)(H,41,42);9-12,16,24-27,29,37-39H,4-8,13-15,17H2,1-3H3,(H,32,34)(H,40,41);4-7,14,22-25,27,35-37H,8-13,15H2,1-3H3,(H,30,32)(H,38,39);/t20-,27+,28+,29-,30+,33-;25-,26-,27+,28-,30+;24-,25-,26+,27-,29+;22-,23-,24+,25-,27+;/m1000./s1
InChIKeyFLHPNNGHSGIKNP-SQVSCLHOSA-N
MW2770.84 g/mol
LogP-0.66
Rot. Bonds68

About (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide

(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide (PubChem CID 158066608) has the molecular formula C127H172N8O58S and a molecular weight of 2770.84 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide
PubChem CID158066608
Molecular FormulaC127H172N8O58S
Molecular Weight2770.84 g/mol
Exact Mass2769.05
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide
SMILESCC(C)(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCCNC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCNC(=O)CCN1C(=O)C=CC1=O.C[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCCCOc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc1COC(=O)C(C)(C)C.O=S(=O)=O
InChIInChI=1S/C35H48N2O14.C32H44N2O14.C31H42N2O13.C29H38N2O14.O3S/c1-20(17-22(38)9-6-5-7-15-37-25(39)12-13-26(37)40)31(44)36-14-8-16-48-24-18-23(11-10-21(24)19-49-34(47)35(2,3)4)50-33-29(43)27(41)28(42)30(51-33)32(45)46;1-32(2,3)31(43)46-18-19-8-9-20(47-30-27(40)25(38)26(39)28(48-30)29(41)42)17-21(19)45-16-15-44-14-12-33-22(35)7-5-4-6-13-34-23(36)10-11-24(34)37;1-31(2,3)30(42)44-17-18-9-10-19(45-29-26(39)24(37)25(38)27(46-29)28(40)41)16-20(18)43-15-7-13-32-21(34)8-5-4-6-14-33-22(35)11-12-23(33)36;1-29(2,3)28(40)43-15-16-4-5-17(44-27-24(37)22(35)23(36)25(45-27)26(38)39)14-18(16)42-13-12-41-11-9-30-19(32)8-10-31-20(33)6-7-21(31)34;1-4(2)3/h10-13,18,20,27-30,33,41-43H,5-9,14-17,19H2,1-4H3,(H,36,44)(H,45,46);8-11,17,25-28,30,38-40H,4-7,12-16,18H2,1-3H3,(H,33,35)(H,41,42);9-12,16,24-27,29,37-39H,4-8,13-15,17H2,1-3H3,(H,32,34)(H,40,41);4-7,14,22-25,27,35-37H,8-13,15H2,1-3H3,(H,30,32)(H,38,39);/t20-,27+,28+,29-,30+,33-;25-,26-,27+,28-,30+;24-,25-,26+,27-,29+;22-,23-,24+,25-,27+;/m1000./s1
InChIKeyFLHPNNGHSGIKNP-SQVSCLHOSA-N
XLogP-0.66
TPSA960.58 Ų
H-Bond Donors20
H-Bond Acceptors54
Rotatable Bonds68
Heavy Atoms194
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002770.84
LogP ≤ 5-0.66
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide (CID 158066608) is (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide is CC(C)(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCCNC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCNC(=O)CCN1C(=O)C=CC1=O.C[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCCCOc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc1COC(=O)C(C)(C)C.O=S(=O)=O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide?
The InChIKey is FLHPNNGHSGIKNP-SQVSCLHOSA-N. The full InChI is InChI=1S/C35H48N2O14.C32H44N2O14.C31H42N2O13.C29H38N2O14.O3S/c1-20(17-22(38)9-6-5-7-15-37-25(39)12-13-26(37)40)31(44)36-14-8-16-48-24-18-23(11-10-21(24)19-49-34(47)35(2,3)4)50-33-29(43)27(41)28(42)30(51-33)32(45)46;1-32(2,3)31(43)46-18-19-8-9-20(47-30-27(40)25(38)26(39)28(48-30)29(41)42)17-21(19)45-16-15-44-14-12-33-22(35)7-5-4-6-13-34-23(36)10-11-24(34)37;1-31(2,3)30(42)44-17-18-9-10-19(45-29-26(39)24(37)25(38)27(46-29)28(40)41)16-20(18)43-15-7-13-32-21(34)8-5-4-6-14-33-22(35)11-12-23(33)36;1-29(2,3)28(40)43-15-16-4-5-17(44-27-24(37)22(35)23(36)25(45-27)26(38)39)14-18(16)42-13-12-41-11-9-30-19(32)8-10-31-20(33)6-7-21(31)34;1-4(2)3/h10-13,18,20,27-30,33,41-43H,5-9,14-17,19H2,1-4H3,(H,36,44)(H,45,46);8-11,17,25-28,30,38-40H,4-7,12-16,18H2,1-3H3,(H,33,35)(H,41,42);9-12,16,24-27,29,37-39H,4-8,13-15,17H2,1-3H3,(H,32,34)(H,40,41);4-7,14,22-25,27,35-37H,8-13,15H2,1-3H3,(H,30,32)(H,38,39);/t20-,27+,28+,29-,30+,33-;25-,26-,27+,28-,30+;24-,25-,26+,27-,29+;22-,23-,24+,25-,27+;/m1000./s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide?
(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide has a molecular weight of 2770.84 g/mol, XLogP of -0.66, 68 rotatable bonds, 20 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide is sourced from PubChem (CID 158066608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).