25,26,27-trihydroxy-28-[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid

C32H32O18S4 — CID 134817789

IUPAC25,26,27-trihydroxy-28-[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid
SMILESO=S(=O)(O)c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCCOCCO)Cc1cc(S(=O)(=O)O)cc(c1O)C2
InChIInChI=1S/C32H32O18S4/c33-1-2-49-3-4-50-32-23-7-21-13-26(52(40,41)42)11-19(30(21)35)5-17-9-25(51(37,38)39)10-18(29(17)34)6-20-12-27(53(43,44)45)14-22(31(20)36)8-24(32)16-28(15-23)54(46,47)48/h9-16,33-36H,1-8H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKeyRUXCXGVACRJILA-UHFFFAOYSA-N
MW832.86 g/mol
LogP1.85
Rot. Bonds10

About 25,26,27-trihydroxy-28-[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid

25,26,27-trihydroxy-28-[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid (PubChem CID 134817789) has the molecular formula C32H32O18S4 and a molecular weight of 832.86 g/mol. Its IUPAC name is 25,26,27-trihydroxy-28-[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid.

Molecular Properties

Compound Name25,26,27-trihydroxy-28-[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid
PubChem CID134817789
Molecular FormulaC32H32O18S4
Molecular Weight832.86 g/mol
Exact Mass832.05
IUPAC Name25,26,27-trihydroxy-28-[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid
SMILESO=S(=O)(O)c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCCOCCO)Cc1cc(S(=O)(=O)O)cc(c1O)C2
InChIInChI=1S/C32H32O18S4/c33-1-2-49-3-4-50-32-23-7-21-13-26(52(40,41)42)11-19(30(21)35)5-17-9-25(51(37,38)39)10-18(29(17)34)6-20-12-27(53(43,44)45)14-22(31(20)36)8-24(32)16-28(15-23)54(46,47)48/h9-16,33-36H,1-8H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKeyRUXCXGVACRJILA-UHFFFAOYSA-N
XLogP1.85
TPSA316.86 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.86
LogP ≤ 51.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 25,26,27-trihydroxy-28-[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,26,27-trihydroxy-28-[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid?
The IUPAC name of 25,26,27-trihydroxy-28-[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid (CID 134817789) is 25,26,27-trihydroxy-28-[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid.
What is the SMILES notation for 25,26,27-trihydroxy-28-[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid?
The canonical SMILES for 25,26,27-trihydroxy-28-[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid is O=S(=O)(O)c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCCOCCO)Cc1cc(S(=O)(=O)O)cc(c1O)C2.
What is the InChIKey of 25,26,27-trihydroxy-28-[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid?
The InChIKey is RUXCXGVACRJILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O18S4/c33-1-2-49-3-4-50-32-23-7-21-13-26(52(40,41)42)11-19(30(21)35)5-17-9-25(51(37,38)39)10-18(29(17)34)6-20-12-27(53(43,44)45)14-22(31(20)36)8-24(32)16-28(15-23)54(46,47)48/h9-16,33-36H,1-8H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48).
What are the key properties of 25,26,27-trihydroxy-28-[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid?
25,26,27-trihydroxy-28-[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid has a molecular weight of 832.86 g/mol, XLogP of 1.85, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27-trihydroxy-28-[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid is sourced from PubChem (CID 134817789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).