(1R,3R,4S,7R,8R)-7-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6R)-6-carboxy-3,4-dimethoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-8-methoxy-3-[(2R,3R,4R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid

C38H62O49S7 — CID 102377900

About (1R,3R,4S,7R,8R)-7-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6R)-6-carboxy-3,4-dimethoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-8-methoxy-3-[(2R,3R,4R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid

(1R,3R,4S,7R,8R)-7-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6R)-6-carboxy-3,4-dimethoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-8-methoxy-3-[(2R,3R,4R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 102377900) has the molecular formula C38H62O49S7 and a molecular weight of 1527.33 g/mol. Its IUPAC name is (1R,3R,4S,7R,8R)-7-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6R)-6-carboxy-3,4-dimethoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-8-methoxy-3-[(2R,3R,4R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3R,4S,7R,8R)-7-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6R)-6-carboxy-3,4-dimethoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-8-methoxy-3-[(2R,3R,4R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 102377900
• Molecular Formula: C38H62O49S7
• Molecular Weight: 1527.33 g/mol
• Exact Mass: 1526.04
• IUPAC Name: (1R,3R,4S,7R,8R)-7-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6R)-6-carboxy-3,4-dimethoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-8-methoxy-3-[(2R,3R,4R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@]3(C(=O)O)CO[C@H]2[C@H](OC)[C@H]3O[C@@H]2O[C@@H](COS(=O)(=O)O)[C@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O[C@@H]4O[C@@H](COS(=O)(=O)O)[C@H](OC)[C@H](OC)[C@H]4OC)[C@H](OC)[C@H]3OC)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C1OS(=O)(=O)O
• InChI: InChI=1S/C38H62O49S7/c1-64-15-12(8-72-88(43,44)45)76-33(25(68-5)18(15)65-2)80-20-19(66-3)26(69-6)34(81-24(20)31(39)40)78-16-14(10-74-90(49,50)51)77-35(29(87-94(61,62)63)22(16)85-92(55,56)57)82-30-23(67-4)27-36(83-38(30,11-71-27)37(41)42)79-17-13(9-73-89(46,47)48)75-32(70-7)28(86-93(58,59)60)21(17)84-91(52,53)54/h12-30,32-36H,8-11H2,1-7H3,(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/t12-,13+,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-,28?,29+,30+,32-,33-,34-,35-,36+,38+/m0/s1
• InChIKey: ZPLZQRMEKQVFLD-LWPHPVGNSA-N
• XLogP: -7.96
• TPSA: 676.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 34
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.33
LogP ≤ 5	-7.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7R,8R)-7-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6R)-6-carboxy-3,4-dimethoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-8-methoxy-3-[(2R,3R,4R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of (1R,3R,4S,7R,8R)-7-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6R)-6-carboxy-3,4-dimethoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-8-methoxy-3-[(2R,3R,4R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid (CID 102377900) is (1R,3R,4S,7R,8R)-7-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6R)-6-carboxy-3,4-dimethoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-8-methoxy-3-[(2R,3R,4R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for (1R,3R,4S,7R,8R)-7-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6R)-6-carboxy-3,4-dimethoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-8-methoxy-3-[(2R,3R,4R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for (1R,3R,4S,7R,8R)-7-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6R)-6-carboxy-3,4-dimethoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-8-methoxy-3-[(2R,3R,4R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid is CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@]3(C(=O)O)CO[C@H]2[C@H](OC)[C@H]3O[C@@H]2O[C@@H](COS(=O)(=O)O)[C@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O[C@@H]4O[C@@H](COS(=O)(=O)O)[C@H](OC)[C@H](OC)[C@H]4OC)[C@H](OC)[C@H]3OC)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C1OS(=O)(=O)O.

What is the InChIKey of (1R,3R,4S,7R,8R)-7-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6R)-6-carboxy-3,4-dimethoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-8-methoxy-3-[(2R,3R,4R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is ZPLZQRMEKQVFLD-LWPHPVGNSA-N. The full InChI is InChI=1S/C38H62O49S7/c1-64-15-12(8-72-88(43,44)45)76-33(25(68-5)18(15)65-2)80-20-19(66-3)26(69-6)34(81-24(20)31(39)40)78-16-14(10-74-90(49,50)51)77-35(29(87-94(61,62)63)22(16)85-92(55,56)57)82-30-23(67-4)27-36(83-38(30,11-71-27)37(41)42)79-17-13(9-73-89(46,47)48)75-32(70-7)28(86-93(58,59)60)21(17)84-91(52,53)54/h12-30,32-36H,8-11H2,1-7H3,(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/t12-,13+,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-,28?,29+,30+,32-,33-,34-,35-,36+,38+/m0/s1.

What are the key properties of (1R,3R,4S,7R,8R)-7-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6R)-6-carboxy-3,4-dimethoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-8-methoxy-3-[(2R,3R,4R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid?

(1R,3R,4S,7R,8R)-7-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6R)-6-carboxy-3,4-dimethoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-8-methoxy-3-[(2R,3R,4R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 1527.33 g/mol, XLogP of -7.96, 34 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4S,7R,8R)-7-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6R)-6-carboxy-3,4-dimethoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-8-methoxy-3-[(2R,3R,4R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 102377900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).