3-ethyl-4-hydroxy-5-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[(2-hydroxy-5-sulfophenyl)methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]benzenesulfonic acid

C43H40O24S6 — CID 130289010

IUPAC3-ethyl-4-hydroxy-5-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[(2-hydroxy-5-sulfophenyl)methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]benzenesulfonic acid
SMILESCCc1cc(S(=O)(=O)O)cc(Cc2cc(S(=O)(=O)O)cc(Cc3cc(S(=O)(=O)O)cc(Cc4cc(S(=O)(=O)O)cc(Cc5cc(S(=O)(=O)O)cc(Cc6cc(S(=O)(=O)O)ccc6O)c5O)c4O)c3O)c2O)c1O
InChIInChI=1S/C43H40O24S6/c1-2-21-10-33(69(53,54)55)13-24(39(21)45)6-25-14-35(71(59,60)61)17-28(41(25)47)8-29-18-37(73(65,66)67)20-31(43(29)49)9-30-19-36(72(62,63)64)16-27(42(30)48)7-26-15-34(70(56,57)58)12-23(40(26)46)5-22-11-32(68(50,51)52)3-4-38(22)44/h3-4,10-20,44-49H,2,5-9H2,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)
InChIKeyPQNPTNLJFGNGIO-UHFFFAOYSA-N
MW1133.17 g/mol
LogP3.92
Rot. Bonds17

About 3-ethyl-4-hydroxy-5-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[(2-hydroxy-5-sulfophenyl)methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]benzenesulfonic acid

3-ethyl-4-hydroxy-5-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[(2-hydroxy-5-sulfophenyl)methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]benzenesulfonic acid (PubChem CID 130289010) has the molecular formula C43H40O24S6 and a molecular weight of 1133.17 g/mol. Its IUPAC name is 3-ethyl-4-hydroxy-5-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[(2-hydroxy-5-sulfophenyl)methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-ethyl-4-hydroxy-5-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[(2-hydroxy-5-sulfophenyl)methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]benzenesulfonic acid
PubChem CID130289010
Molecular FormulaC43H40O24S6
Molecular Weight1133.17 g/mol
Exact Mass1132.02
IUPAC Name3-ethyl-4-hydroxy-5-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[(2-hydroxy-5-sulfophenyl)methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]benzenesulfonic acid
SMILESCCc1cc(S(=O)(=O)O)cc(Cc2cc(S(=O)(=O)O)cc(Cc3cc(S(=O)(=O)O)cc(Cc4cc(S(=O)(=O)O)cc(Cc5cc(S(=O)(=O)O)cc(Cc6cc(S(=O)(=O)O)ccc6O)c5O)c4O)c3O)c2O)c1O
InChIInChI=1S/C43H40O24S6/c1-2-21-10-33(69(53,54)55)13-24(39(21)45)6-25-14-35(71(59,60)61)17-28(41(25)47)8-29-18-37(73(65,66)67)20-31(43(29)49)9-30-19-36(72(62,63)64)16-27(42(30)48)7-26-15-34(70(56,57)58)12-23(40(26)46)5-22-11-32(68(50,51)52)3-4-38(22)44/h3-4,10-20,44-49H,2,5-9H2,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)
InChIKeyPQNPTNLJFGNGIO-UHFFFAOYSA-N
XLogP3.92
TPSA447.60 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.17
LogP ≤ 53.92
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

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 3-ethyl-4-hydroxy-5-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[(2-hydroxy-5-sulfophenyl)methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]benzenesulfonic acid?
The IUPAC name of 3-ethyl-4-hydroxy-5-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[(2-hydroxy-5-sulfophenyl)methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]benzenesulfonic acid (CID 130289010) is 3-ethyl-4-hydroxy-5-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[(2-hydroxy-5-sulfophenyl)methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]benzenesulfonic acid.
What is the SMILES notation for 3-ethyl-4-hydroxy-5-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[(2-hydroxy-5-sulfophenyl)methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]benzenesulfonic acid?
The canonical SMILES for 3-ethyl-4-hydroxy-5-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[(2-hydroxy-5-sulfophenyl)methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]benzenesulfonic acid is CCc1cc(S(=O)(=O)O)cc(Cc2cc(S(=O)(=O)O)cc(Cc3cc(S(=O)(=O)O)cc(Cc4cc(S(=O)(=O)O)cc(Cc5cc(S(=O)(=O)O)cc(Cc6cc(S(=O)(=O)O)ccc6O)c5O)c4O)c3O)c2O)c1O.
What is the InChIKey of 3-ethyl-4-hydroxy-5-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[(2-hydroxy-5-sulfophenyl)methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]benzenesulfonic acid?
The InChIKey is PQNPTNLJFGNGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40O24S6/c1-2-21-10-33(69(53,54)55)13-24(39(21)45)6-25-14-35(71(59,60)61)17-28(41(25)47)8-29-18-37(73(65,66)67)20-31(43(29)49)9-30-19-36(72(62,63)64)16-27(42(30)48)7-26-15-34(70(56,57)58)12-23(40(26)46)5-22-11-32(68(50,51)52)3-4-38(22)44/h3-4,10-20,44-49H,2,5-9H2,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67).
What are the key properties of 3-ethyl-4-hydroxy-5-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[(2-hydroxy-5-sulfophenyl)methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]benzenesulfonic acid?
3-ethyl-4-hydroxy-5-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[(2-hydroxy-5-sulfophenyl)methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]benzenesulfonic acid has a molecular weight of 1133.17 g/mol, XLogP of 3.92, 17 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxy-5-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[(2-hydroxy-5-sulfophenyl)methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]-5-sulfophenyl]methyl]benzenesulfonic acid is sourced from PubChem (CID 130289010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).