2-[2-[3-carboxy-5-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-oxopentanoyl]oxycarbonyloxy-2-oxoethyl]-4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid;iron

C37H54Fe2O35 — CID 87338585

About 2-[2-[3-carboxy-5-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-oxopentanoyl]oxycarbonyloxy-2-oxoethyl]-4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid;iron

2-[2-[3-carboxy-5-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-oxopentanoyl]oxycarbonyloxy-2-oxoethyl]-4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid;iron (PubChem CID 87338585) has the molecular formula C37H54Fe2O35 and a molecular weight of 1170.49 g/mol. Its IUPAC name is 2-[2-[3-carboxy-5-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-oxopentanoyl]oxycarbonyloxy-2-oxoethyl]-4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid;iron.

Molecular Properties

• Compound Name: 2-[2-[3-carboxy-5-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-oxopentanoyl]oxycarbonyloxy-2-oxoethyl]-4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid;iron
• PubChem CID: 87338585
• Molecular Formula: C37H54Fe2O35
• Molecular Weight: 1170.49 g/mol
• Exact Mass: 1170.11
• IUPAC Name: 2-[2-[3-carboxy-5-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-oxopentanoyl]oxycarbonyloxy-2-oxoethyl]-4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid;iron
• SMILES: O=C(CC(O)(CC(=O)OC(=O)OC(=O)CC(O)(CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O)C(=O)O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.[Fe].[Fe]
• InChI: InChI=1S/C37H54O35.2Fe/c38-5-11-21(48)27(54)36(9-40,69-11)71-29-25(52)23(50)19(46)13(65-29)7-63-15(42)1-34(61,31(56)57)3-17(44)67-33(60)68-18(45)4-35(62,32(58)59)2-16(43)64-8-14-20(47)24(51)26(53)30(66-14)72-37(10-41)28(55)22(49)12(6-39)70-37;;/h11-14,19-30,38-41,46-55,61-62H,1-10H2,(H,56,57)(H,58,59);;/t11-,12-,13-,14-,19-,20-,21-,22-,23+,24+,25-,26-,27+,28+,29-,30-,34?,35?,36+,37+;;/m1../s1
• InChIKey: OLLLAYFKXYWFJZ-SCTRWAISSA-N
• XLogP: -12.28
• TPSA: 575.93 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.49
LogP ≤ 5	-12.28
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-carboxy-5-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-oxopentanoyl]oxycarbonyloxy-2-oxoethyl]-4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid;iron?

The IUPAC name of 2-[2-[3-carboxy-5-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-oxopentanoyl]oxycarbonyloxy-2-oxoethyl]-4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid;iron (CID 87338585) is 2-[2-[3-carboxy-5-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-oxopentanoyl]oxycarbonyloxy-2-oxoethyl]-4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid;iron.

What is the SMILES notation for 2-[2-[3-carboxy-5-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-oxopentanoyl]oxycarbonyloxy-2-oxoethyl]-4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid;iron?

The canonical SMILES for 2-[2-[3-carboxy-5-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-oxopentanoyl]oxycarbonyloxy-2-oxoethyl]-4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid;iron is O=C(CC(O)(CC(=O)OC(=O)OC(=O)CC(O)(CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O)C(=O)O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.[Fe].[Fe].

What is the InChIKey of 2-[2-[3-carboxy-5-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-oxopentanoyl]oxycarbonyloxy-2-oxoethyl]-4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid;iron?

The InChIKey is OLLLAYFKXYWFJZ-SCTRWAISSA-N. The full InChI is InChI=1S/C37H54O35.2Fe/c38-5-11-21(48)27(54)36(9-40,69-11)71-29-25(52)23(50)19(46)13(65-29)7-63-15(42)1-34(61,31(56)57)3-17(44)67-33(60)68-18(45)4-35(62,32(58)59)2-16(43)64-8-14-20(47)24(51)26(53)30(66-14)72-37(10-41)28(55)22(49)12(6-39)70-37;;/h11-14,19-30,38-41,46-55,61-62H,1-10H2,(H,56,57)(H,58,59);;/t11-,12-,13-,14-,19-,20-,21-,22-,23+,24+,25-,26-,27+,28+,29-,30-,34?,35?,36+,37+;;/m1../s1.

What are the key properties of 2-[2-[3-carboxy-5-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-oxopentanoyl]oxycarbonyloxy-2-oxoethyl]-4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid;iron?

2-[2-[3-carboxy-5-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-oxopentanoyl]oxycarbonyloxy-2-oxoethyl]-4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid;iron has a molecular weight of 1170.49 g/mol, XLogP of -12.28, 22 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-carboxy-5-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-oxopentanoyl]oxycarbonyloxy-2-oxoethyl]-4-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid;iron is sourced from PubChem (CID 87338585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).