8-[[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]pyrene-1,3,6-trisulfonic acid

C34H43NO24S3 — CID 101100302

About 8-[[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]pyrene-1,3,6-trisulfonic acid

8-[[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]pyrene-1,3,6-trisulfonic acid (PubChem CID 101100302) has the molecular formula C34H43NO24S3 and a molecular weight of 945.90 g/mol. Its IUPAC name is 8-[[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]pyrene-1,3,6-trisulfonic acid.

Molecular Properties

• Compound Name: 8-[[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]pyrene-1,3,6-trisulfonic acid
• PubChem CID: 101100302
• Molecular Formula: C34H43NO24S3
• Molecular Weight: 945.90 g/mol
• Exact Mass: 945.13
• IUPAC Name: 8-[[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]pyrene-1,3,6-trisulfonic acid
• SMILES: O=S(=O)(O)c1cc(NC[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)CO)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34
• InChI: InChI=1S/C34H43NO24S3/c36-8-17(40)31(58-34-30(46)28(44)32(19(10-38)57-34)59-33-29(45)27(43)26(42)18(9-37)56-33)25(41)16(39)7-35-15-5-20(60(47,48)49)12-3-4-14-22(62(53,54)55)6-21(61(50,51)52)13-2-1-11(15)23(12)24(13)14/h1-6,16-19,25-46H,7-10H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)/t16-,17+,18+,19+,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+/m0/s1
• InChIKey: MQYZERUCSILIAJ-NQPUHUQKSA-N
• XLogP: -5.18
• TPSA: 434.59 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.90
LogP ≤ 5	-5.18
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]pyrene-1,3,6-trisulfonic acid?

The IUPAC name of 8-[[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]pyrene-1,3,6-trisulfonic acid (CID 101100302) is 8-[[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]pyrene-1,3,6-trisulfonic acid.

What is the SMILES notation for 8-[[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]pyrene-1,3,6-trisulfonic acid?

The canonical SMILES for 8-[[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]pyrene-1,3,6-trisulfonic acid is O=S(=O)(O)c1cc(NC[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)CO)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.

What is the InChIKey of 8-[[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]pyrene-1,3,6-trisulfonic acid?

The InChIKey is MQYZERUCSILIAJ-NQPUHUQKSA-N. The full InChI is InChI=1S/C34H43NO24S3/c36-8-17(40)31(58-34-30(46)28(44)32(19(10-38)57-34)59-33-29(45)27(43)26(42)18(9-37)56-33)25(41)16(39)7-35-15-5-20(60(47,48)49)12-3-4-14-22(62(53,54)55)6-21(61(50,51)52)13-2-1-11(15)23(12)24(13)14/h1-6,16-19,25-46H,7-10H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)/t16-,17+,18+,19+,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+/m0/s1.

What are the key properties of 8-[[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]pyrene-1,3,6-trisulfonic acid?

8-[[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]pyrene-1,3,6-trisulfonic acid has a molecular weight of 945.90 g/mol, XLogP of -5.18, 16 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]pyrene-1,3,6-trisulfonic acid is sourced from PubChem (CID 101100302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).