(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C128H181IN8O54 — CID 159671399

IUPAC(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)(C)C(=O)OCc1cc(CCCCNC(=O)CCN2C(=O)C=CC2=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.CC(C)(C)C(=O)OCc1cc(CCCOCCNC(=O)CCN2C(=O)C=CC2=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.CC(C)(C)C(=O)OCc1cc(CCCOCCOCCOCCNC(=O)CCCCCNC(=O)CI)ccc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.CC(C)(C)C(=O)OCc1cc(CCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C35H55IN2O14.C34H48N2O15.C30H40N2O13.C29H38N2O12/c1-35(2,3)34(46)50-22-24-20-23(10-11-25(24)51-33-30(43)28(41)29(42)31(52-33)32(44)45)8-7-14-47-16-18-49-19-17-48-15-13-38-26(39)9-5-4-6-12-37-27(40)21-36;1-34(2,3)33(45)49-20-22-19-21(6-7-23(22)50-32-29(42)27(40)28(41)30(51-32)31(43)44)5-4-13-46-15-17-48-18-16-47-14-11-35-24(37)10-12-36-25(38)8-9-26(36)39;1-30(2,3)29(41)43-16-18-15-17(6-7-19(18)44-28-25(38)23(36)24(37)26(45-28)27(39)40)5-4-13-42-14-11-31-20(33)10-12-32-21(34)8-9-22(32)35;1-29(2,3)28(40)41-15-17-14-16(6-4-5-12-30-19(32)11-13-31-20(33)9-10-21(31)34)7-8-18(17)42-27-24(37)22(35)23(36)25(43-27)26(38)39/h10-11,20,28-31,33,41-43H,4-9,12-19,21-22H2,1-3H3,(H,37,40)(H,38,39)(H,44,45);6-9,19,27-30,32,40-42H,4-5,10-18,20H2,1-3H3,(H,35,37)(H,43,44);6-9,15,23-26,28,36-38H,4-5,10-14,16H2,1-3H3,(H,31,33)(H,39,40);7-10,14,22-25,27,35-37H,4-6,11-13,15H2,1-3H3,(H,30,32)(H,38,39)/t28-,29-,30+,31-,33?;27-,28-,29+,30-,32+;23-,24-,25+,26-,28+;22-,23-,24+,25-,27+/m0000/s1
InChIKeyMUASGHQTJQAUNR-RGGFTDMWSA-N
MW2822.76 g/mol
LogP-0.05
Rot. Bonds74

About (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 159671399) has the molecular formula C128H181IN8O54 and a molecular weight of 2822.76 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID159671399
Molecular FormulaC128H181IN8O54
Molecular Weight2822.76 g/mol
Exact Mass2821.07
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)(C)C(=O)OCc1cc(CCCCNC(=O)CCN2C(=O)C=CC2=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.CC(C)(C)C(=O)OCc1cc(CCCOCCNC(=O)CCN2C(=O)C=CC2=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.CC(C)(C)C(=O)OCc1cc(CCCOCCOCCOCCNC(=O)CCCCCNC(=O)CI)ccc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.CC(C)(C)C(=O)OCc1cc(CCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C35H55IN2O14.C34H48N2O15.C30H40N2O13.C29H38N2O12/c1-35(2,3)34(46)50-22-24-20-23(10-11-25(24)51-33-30(43)28(41)29(42)31(52-33)32(44)45)8-7-14-47-16-18-49-19-17-48-15-13-38-26(39)9-5-4-6-12-37-27(40)21-36;1-34(2,3)33(45)49-20-22-19-21(6-7-23(22)50-32-29(42)27(40)28(41)30(51-32)31(43)44)5-4-13-46-15-17-48-18-16-47-14-11-35-24(37)10-12-36-25(38)8-9-26(36)39;1-30(2,3)29(41)43-16-18-15-17(6-7-19(18)44-28-25(38)23(36)24(37)26(45-28)27(39)40)5-4-13-42-14-11-31-20(33)10-12-32-21(34)8-9-22(32)35;1-29(2,3)28(40)41-15-17-14-16(6-4-5-12-30-19(32)11-13-31-20(33)9-10-21(31)34)7-8-18(17)42-27-24(37)22(35)23(36)25(43-27)26(38)39/h10-11,20,28-31,33,41-43H,4-9,12-19,21-22H2,1-3H3,(H,37,40)(H,38,39)(H,44,45);6-9,19,27-30,32,40-42H,4-5,10-18,20H2,1-3H3,(H,35,37)(H,43,44);6-9,15,23-26,28,36-38H,4-5,10-14,16H2,1-3H3,(H,31,33)(H,39,40);7-10,14,22-25,27,35-37H,4-6,11-13,15H2,1-3H3,(H,30,32)(H,38,39)/t28-,29-,30+,31-,33?;27-,28-,29+,30-,32+;23-,24-,25+,26-,28+;22-,23-,24+,25-,27+/m0000/s1
InChIKeyMUASGHQTJQAUNR-RGGFTDMWSA-N
XLogP-0.05
TPSA893.25 Ų
H-Bond Donors21
H-Bond Acceptors50
Rotatable Bonds74
Heavy Atoms191
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002822.76
LogP ≤ 5-0.05
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 159671399) is (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)(C)C(=O)OCc1cc(CCCCNC(=O)CCN2C(=O)C=CC2=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.CC(C)(C)C(=O)OCc1cc(CCCOCCNC(=O)CCN2C(=O)C=CC2=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.CC(C)(C)C(=O)OCc1cc(CCCOCCOCCOCCNC(=O)CCCCCNC(=O)CI)ccc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.CC(C)(C)C(=O)OCc1cc(CCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is MUASGHQTJQAUNR-RGGFTDMWSA-N. The full InChI is InChI=1S/C35H55IN2O14.C34H48N2O15.C30H40N2O13.C29H38N2O12/c1-35(2,3)34(46)50-22-24-20-23(10-11-25(24)51-33-30(43)28(41)29(42)31(52-33)32(44)45)8-7-14-47-16-18-49-19-17-48-15-13-38-26(39)9-5-4-6-12-37-27(40)21-36;1-34(2,3)33(45)49-20-22-19-21(6-7-23(22)50-32-29(42)27(40)28(41)30(51-32)31(43)44)5-4-13-46-15-17-48-18-16-47-14-11-35-24(37)10-12-36-25(38)8-9-26(36)39;1-30(2,3)29(41)43-16-18-15-17(6-7-19(18)44-28-25(38)23(36)24(37)26(45-28)27(39)40)5-4-13-42-14-11-31-20(33)10-12-32-21(34)8-9-22(32)35;1-29(2,3)28(40)41-15-17-14-16(6-4-5-12-30-19(32)11-13-31-20(33)9-10-21(31)34)7-8-18(17)42-27-24(37)22(35)23(36)25(43-27)26(38)39/h10-11,20,28-31,33,41-43H,4-9,12-19,21-22H2,1-3H3,(H,37,40)(H,38,39)(H,44,45);6-9,19,27-30,32,40-42H,4-5,10-18,20H2,1-3H3,(H,35,37)(H,43,44);6-9,15,23-26,28,36-38H,4-5,10-14,16H2,1-3H3,(H,31,33)(H,39,40);7-10,14,22-25,27,35-37H,4-6,11-13,15H2,1-3H3,(H,30,32)(H,38,39)/t28-,29-,30+,31-,33?;27-,28-,29+,30-,32+;23-,24-,25+,26-,28+;22-,23-,24+,25-,27+/m0000/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 2822.76 g/mol, XLogP of -0.05, 74 rotatable bonds, 21 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 159671399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).