4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid

C40H42O20S5 — CID 118944127

IUPAC4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid
SMILESCc1c(S(=O)(=O)O)cc(Cc2c(S(=O)(=O)O)cc(Cc3c(S(=O)(=O)O)cc(Cc4c(S(=O)(=O)O)cc(Cc5c(S(=O)(=O)O)ccc(O)c5C)c(O)c4C)c(O)c3C)c(O)c2C)c(O)c1C
InChIInChI=1S/C40H42O20S5/c1-17-18(2)37(42)23(13-33(17)62(49,50)51)10-28-20(4)39(44)25(15-35(28)64(55,56)57)12-30-22(6)40(45)26(16-36(30)65(58,59)60)11-29-21(5)38(43)24(14-34(29)63(52,53)54)9-27-19(3)31(41)7-8-32(27)61(46,47)48/h7-8,13-16,41-45H,9-12H2,1-6H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKeyDWXBMLQDEILTLO-UHFFFAOYSA-N
MW1003.09 g/mol
LogP4.66
Rot. Bonds13

About 4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid

4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid (PubChem CID 118944127) has the molecular formula C40H42O20S5 and a molecular weight of 1003.09 g/mol. Its IUPAC name is 4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid
PubChem CID118944127
Molecular FormulaC40H42O20S5
Molecular Weight1003.09 g/mol
Exact Mass1002.09
IUPAC Name4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid
SMILESCc1c(S(=O)(=O)O)cc(Cc2c(S(=O)(=O)O)cc(Cc3c(S(=O)(=O)O)cc(Cc4c(S(=O)(=O)O)cc(Cc5c(S(=O)(=O)O)ccc(O)c5C)c(O)c4C)c(O)c3C)c(O)c2C)c(O)c1C
InChIInChI=1S/C40H42O20S5/c1-17-18(2)37(42)23(13-33(17)62(49,50)51)10-28-20(4)39(44)25(15-35(28)64(55,56)57)12-30-22(6)40(45)26(16-36(30)65(58,59)60)11-29-21(5)38(43)24(14-34(29)63(52,53)54)9-27-19(3)31(41)7-8-32(27)61(46,47)48/h7-8,13-16,41-45H,9-12H2,1-6H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKeyDWXBMLQDEILTLO-UHFFFAOYSA-N
XLogP4.66
TPSA373.00 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.09
LogP ≤ 54.66
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid?
The IUPAC name of 4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid (CID 118944127) is 4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid?
The canonical SMILES for 4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid is Cc1c(S(=O)(=O)O)cc(Cc2c(S(=O)(=O)O)cc(Cc3c(S(=O)(=O)O)cc(Cc4c(S(=O)(=O)O)cc(Cc5c(S(=O)(=O)O)ccc(O)c5C)c(O)c4C)c(O)c3C)c(O)c2C)c(O)c1C.
What is the InChIKey of 4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid?
The InChIKey is DWXBMLQDEILTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O20S5/c1-17-18(2)37(42)23(13-33(17)62(49,50)51)10-28-20(4)39(44)25(15-35(28)64(55,56)57)12-30-22(6)40(45)26(16-36(30)65(58,59)60)11-29-21(5)38(43)24(14-34(29)63(52,53)54)9-27-19(3)31(41)7-8-32(27)61(46,47)48/h7-8,13-16,41-45H,9-12H2,1-6H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60).
What are the key properties of 4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid?
4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid has a molecular weight of 1003.09 g/mol, XLogP of 4.66, 13 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid is sourced from PubChem (CID 118944127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).