[2-(3,4-disulfooxyphenyl)-5-hydroxy-3-[(3S,4R,5S,6S)-6-[[(3S,4S,5R,6R)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxy-4-(trihydroxy-λ4-sulfanyl)oxyoxan-2-yl]oxy-4-oxochromen-7-yl] hydrogen sulfate

C27H32O43S9 — CID 134929367

About [2-(3,4-disulfooxyphenyl)-5-hydroxy-3-[(3S,4R,5S,6S)-6-[[(3S,4S,5R,6R)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxy-4-(trihydroxy-λ4-sulfanyl)oxyoxan-2-yl]oxy-4-oxochromen-7-yl] hydrogen sulfate

[2-(3,4-disulfooxyphenyl)-5-hydroxy-3-[(3S,4R,5S,6S)-6-[[(3S,4S,5R,6R)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxy-4-(trihydroxy-λ4-sulfanyl)oxyoxan-2-yl]oxy-4-oxochromen-7-yl] hydrogen sulfate (PubChem CID 134929367) has the molecular formula C27H32O43S9 and a molecular weight of 1333.11 g/mol. Its IUPAC name is [2-(3,4-disulfooxyphenyl)-5-hydroxy-3-[(3S,4R,5S,6S)-6-[[(3S,4S,5R,6R)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxy-4-(trihydroxy-λ4-sulfanyl)oxyoxan-2-yl]oxy-4-oxochromen-7-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-(3,4-disulfooxyphenyl)-5-hydroxy-3-[(3S,4R,5S,6S)-6-[[(3S,4S,5R,6R)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxy-4-(trihydroxy-λ4-sulfanyl)oxyoxan-2-yl]oxy-4-oxochromen-7-yl] hydrogen sulfate
• PubChem CID: 134929367
• Molecular Formula: C27H32O43S9
• Molecular Weight: 1333.11 g/mol
• Exact Mass: 1331.78
• IUPAC Name: [2-(3,4-disulfooxyphenyl)-5-hydroxy-3-[(3S,4R,5S,6S)-6-[[(3S,4S,5R,6R)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxy-4-(trihydroxy-λ4-sulfanyl)oxyoxan-2-yl]oxy-4-oxochromen-7-yl] hydrogen sulfate
• SMILES: C[C@H]1OC(OC[C@@H]2OC(Oc3c(-c4ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c4)oc4cc(OS(=O)(=O)O)cc(O)c4c3=O)[C@@H](OS(=O)(=O)O)[C@H](OS(O)(O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
• InChI: InChI=1S/C27H32O43S9/c1-8-18(65-74(39,40)41)22(67-76(45,46)47)24(69-78(51,52)53)26(58-8)57-7-15-20(66-75(42,43)44)23(68-77(48,49)50)25(70-79(54,55)56)27(60-15)61-21-17(29)16-11(28)5-10(62-71(30,31)32)6-14(16)59-19(21)9-2-3-12(63-72(33,34)35)13(4-9)64-73(36,37)38/h2-6,8,15,18,20,22-28,48-50H,7H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,51,52,53)(H,54,55,56)/t8-,15+,18-,20+,22+,23-,24+,25+,26?,27?/m1/s1
• InChIKey: XPIYKXVGGIHPSB-CYMTVDTPSA-N
• XLogP: -2.96
• TPSA: 666.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 24
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.11
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-disulfooxyphenyl)-5-hydroxy-3-[(3S,4R,5S,6S)-6-[[(3S,4S,5R,6R)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxy-4-(trihydroxy-λ4-sulfanyl)oxyoxan-2-yl]oxy-4-oxochromen-7-yl] hydrogen sulfate?

The IUPAC name of [2-(3,4-disulfooxyphenyl)-5-hydroxy-3-[(3S,4R,5S,6S)-6-[[(3S,4S,5R,6R)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxy-4-(trihydroxy-λ4-sulfanyl)oxyoxan-2-yl]oxy-4-oxochromen-7-yl] hydrogen sulfate (CID 134929367) is [2-(3,4-disulfooxyphenyl)-5-hydroxy-3-[(3S,4R,5S,6S)-6-[[(3S,4S,5R,6R)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxy-4-(trihydroxy-λ4-sulfanyl)oxyoxan-2-yl]oxy-4-oxochromen-7-yl] hydrogen sulfate.

What is the SMILES notation for [2-(3,4-disulfooxyphenyl)-5-hydroxy-3-[(3S,4R,5S,6S)-6-[[(3S,4S,5R,6R)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxy-4-(trihydroxy-λ4-sulfanyl)oxyoxan-2-yl]oxy-4-oxochromen-7-yl] hydrogen sulfate?

The canonical SMILES for [2-(3,4-disulfooxyphenyl)-5-hydroxy-3-[(3S,4R,5S,6S)-6-[[(3S,4S,5R,6R)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxy-4-(trihydroxy-λ4-sulfanyl)oxyoxan-2-yl]oxy-4-oxochromen-7-yl] hydrogen sulfate is C[C@H]1OC(OC[C@@H]2OC(Oc3c(-c4ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c4)oc4cc(OS(=O)(=O)O)cc(O)c4c3=O)[C@@H](OS(=O)(=O)O)[C@H](OS(O)(O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O.

What is the InChIKey of [2-(3,4-disulfooxyphenyl)-5-hydroxy-3-[(3S,4R,5S,6S)-6-[[(3S,4S,5R,6R)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxy-4-(trihydroxy-λ4-sulfanyl)oxyoxan-2-yl]oxy-4-oxochromen-7-yl] hydrogen sulfate?

The InChIKey is XPIYKXVGGIHPSB-CYMTVDTPSA-N. The full InChI is InChI=1S/C27H32O43S9/c1-8-18(65-74(39,40)41)22(67-76(45,46)47)24(69-78(51,52)53)26(58-8)57-7-15-20(66-75(42,43)44)23(68-77(48,49)50)25(70-79(54,55)56)27(60-15)61-21-17(29)16-11(28)5-10(62-71(30,31)32)6-14(16)59-19(21)9-2-3-12(63-72(33,34)35)13(4-9)64-73(36,37)38/h2-6,8,15,18,20,22-28,48-50H,7H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,51,52,53)(H,54,55,56)/t8-,15+,18-,20+,22+,23-,24+,25+,26?,27?/m1/s1.

What are the key properties of [2-(3,4-disulfooxyphenyl)-5-hydroxy-3-[(3S,4R,5S,6S)-6-[[(3S,4S,5R,6R)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxy-4-(trihydroxy-λ4-sulfanyl)oxyoxan-2-yl]oxy-4-oxochromen-7-yl] hydrogen sulfate?

[2-(3,4-disulfooxyphenyl)-5-hydroxy-3-[(3S,4R,5S,6S)-6-[[(3S,4S,5R,6R)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxy-4-(trihydroxy-λ4-sulfanyl)oxyoxan-2-yl]oxy-4-oxochromen-7-yl] hydrogen sulfate has a molecular weight of 1333.11 g/mol, XLogP of -2.96, 24 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-disulfooxyphenyl)-5-hydroxy-3-[(3S,4R,5S,6S)-6-[[(3S,4S,5R,6R)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxy-4-(trihydroxy-λ4-sulfanyl)oxyoxan-2-yl]oxy-4-oxochromen-7-yl] hydrogen sulfate is sourced from PubChem (CID 134929367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).