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

C102H140N8O53S3 — CID 158370361

About (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]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-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]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-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]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-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide (PubChem CID 158370361) has the molecular formula C102H140N8O53S3 and a molecular weight of 2422.45 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]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-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]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-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]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-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide
• PubChem CID: 158370361
• Molecular Formula: C102H140N8O53S3
• Molecular Weight: 2422.45 g/mol
• Exact Mass: 2420.77
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]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-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide
• SMILES: 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)[C@H](CS(=O)(=O)O)NC(=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)[C@H](CS(=O)(=O)O)NC(=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
• InChI: InChI=1S/C35H49N3O18S.C35H48N2O14.C32H43N3O18S.O3S/c1-35(2,3)34(48)54-18-20-8-9-21(55-33-29(44)27(42)28(43)30(56-33)32(46)47)17-23(20)53-16-15-52-14-12-36-31(45)22(19-57(49,50)51)37-24(39)7-5-4-6-13-38-25(40)10-11-26(38)41;1-20(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(45)51-15-17-4-5-18(52-30-26(41)24(39)25(40)27(53-30)29(43)44)14-20(17)50-13-12-49-11-9-33-28(42)19(16-54(46,47)48)34-21(36)8-10-35-22(37)6-7-23(35)38;1-4(2)3/h8-11,17,22,27-30,33,42-44H,4-7,12-16,18-19H2,1-3H3,(H,36,45)(H,37,39)(H,46,47)(H,49,50,51);10-13,18,20,27-30,33,41-43H,5-9,14-17,19H2,1-4H3,(H,36,44)(H,45,46);4-7,14,19,24-27,30,39-41H,8-13,15-16H2,1-3H3,(H,33,42)(H,34,36)(H,43,44)(H,46,47,48);/t22-,27-,28-,29+,30-,33+;20-,27+,28+,29-,30+,33-;19-,24-,25-,26+,27-,30+;/m010./s1
• InChIKey: GUNOJMMOJVQDNL-BUQWVYGQSA-N
• XLogP: -4.33
• TPSA: 909.06 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 48
• Rotatable Bonds: 60
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2422.45
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	48

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]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-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]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-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]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-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide (CID 158370361) is (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]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-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]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-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]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-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]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-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]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-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]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)cc1OCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=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)[C@H](CS(=O)(=O)O)NC(=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-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]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-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide?

The InChIKey is GUNOJMMOJVQDNL-BUQWVYGQSA-N. The full InChI is InChI=1S/C35H49N3O18S.C35H48N2O14.C32H43N3O18S.O3S/c1-35(2,3)34(48)54-18-20-8-9-21(55-33-29(44)27(42)28(43)30(56-33)32(46)47)17-23(20)53-16-15-52-14-12-36-31(45)22(19-57(49,50)51)37-24(39)7-5-4-6-13-38-25(40)10-11-26(38)41;1-20(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(45)51-15-17-4-5-18(52-30-26(41)24(39)25(40)27(53-30)29(43)44)14-20(17)50-13-12-49-11-9-33-28(42)19(16-54(46,47)48)34-21(36)8-10-35-22(37)6-7-23(35)38;1-4(2)3/h8-11,17,22,27-30,33,42-44H,4-7,12-16,18-19H2,1-3H3,(H,36,45)(H,37,39)(H,46,47)(H,49,50,51);10-13,18,20,27-30,33,41-43H,5-9,14-17,19H2,1-4H3,(H,36,44)(H,45,46);4-7,14,19,24-27,30,39-41H,8-13,15-16H2,1-3H3,(H,33,42)(H,34,36)(H,43,44)(H,46,47,48);/t22-,27-,28-,29+,30-,33+;20-,27+,28+,29-,30+,33-;19-,24-,25-,26+,27-,30+;/m010./s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]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-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]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-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]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-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide has a molecular weight of 2422.45 g/mol, XLogP of -4.33, 60 rotatable bonds, 19 hydrogen bond donors, and 48 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-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]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-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sulfur trioxide is sourced from PubChem (CID 158370361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).