2-[[26,27,28-tris(carboxymethoxy)-5,11,17,23-tetrasulfo-25-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-dodecaenyl]oxy]acetic acid

C36H32O24S4 — CID 100972959

IUPAC2-[[26,27,28-tris(carboxymethoxy)-5,11,17,23-tetrasulfo-25-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-dodecaenyl]oxy]acetic acid
SMILESO=C(O)COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)C2
InChIInChI=1S/C36H32O24S4/c37-29(38)13-57-33-17-1-18-6-26(62(48,49)50)8-20(34(18)58-14-30(39)40)3-22-10-28(64(54,55)56)12-24(36(22)60-16-32(43)44)4-23-11-27(63(51,52)53)9-21(35(23)59-15-31(41)42)2-19(33)7-25(5-17)61(45,46)47/h5-12H,1-4,13-16H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKeyJUMSFKUQLZLREY-UHFFFAOYSA-N
MW976.90 g/mol
LogP1.20
Rot. Bonds16

About 2-[[26,27,28-tris(carboxymethoxy)-5,11,17,23-tetrasulfo-25-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-dodecaenyl]oxy]acetic acid

2-[[26,27,28-tris(carboxymethoxy)-5,11,17,23-tetrasulfo-25-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-dodecaenyl]oxy]acetic acid (PubChem CID 100972959) has the molecular formula C36H32O24S4 and a molecular weight of 976.90 g/mol. Its IUPAC name is 2-[[26,27,28-tris(carboxymethoxy)-5,11,17,23-tetrasulfo-25-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-dodecaenyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[26,27,28-tris(carboxymethoxy)-5,11,17,23-tetrasulfo-25-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-dodecaenyl]oxy]acetic acid
PubChem CID100972959
Molecular FormulaC36H32O24S4
Molecular Weight976.90 g/mol
Exact Mass976.02
IUPAC Name2-[[26,27,28-tris(carboxymethoxy)-5,11,17,23-tetrasulfo-25-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-dodecaenyl]oxy]acetic acid
SMILESO=C(O)COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)C2
InChIInChI=1S/C36H32O24S4/c37-29(38)13-57-33-17-1-18-6-26(62(48,49)50)8-20(34(18)58-14-30(39)40)3-22-10-28(64(54,55)56)12-24(36(22)60-16-32(43)44)4-23-11-27(63(51,52)53)9-21(35(23)59-15-31(41)42)2-19(33)7-25(5-17)61(45,46)47/h5-12H,1-4,13-16H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKeyJUMSFKUQLZLREY-UHFFFAOYSA-N
XLogP1.20
TPSA403.60 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.90
LogP ≤ 51.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[[26,27,28-tris(carboxymethoxy)-5,11,17,23-tetrasulfo-25-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-dodecaenyl]oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[26,27,28-tris(carboxymethoxy)-5,11,17,23-tetrasulfo-25-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-dodecaenyl]oxy]acetic acid?
The IUPAC name of 2-[[26,27,28-tris(carboxymethoxy)-5,11,17,23-tetrasulfo-25-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-dodecaenyl]oxy]acetic acid (CID 100972959) is 2-[[26,27,28-tris(carboxymethoxy)-5,11,17,23-tetrasulfo-25-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-dodecaenyl]oxy]acetic acid.
What is the SMILES notation for 2-[[26,27,28-tris(carboxymethoxy)-5,11,17,23-tetrasulfo-25-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-dodecaenyl]oxy]acetic acid?
The canonical SMILES for 2-[[26,27,28-tris(carboxymethoxy)-5,11,17,23-tetrasulfo-25-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-dodecaenyl]oxy]acetic acid is O=C(O)COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)C2.
What is the InChIKey of 2-[[26,27,28-tris(carboxymethoxy)-5,11,17,23-tetrasulfo-25-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-dodecaenyl]oxy]acetic acid?
The InChIKey is JUMSFKUQLZLREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O24S4/c37-29(38)13-57-33-17-1-18-6-26(62(48,49)50)8-20(34(18)58-14-30(39)40)3-22-10-28(64(54,55)56)12-24(36(22)60-16-32(43)44)4-23-11-27(63(51,52)53)9-21(35(23)59-15-31(41)42)2-19(33)7-25(5-17)61(45,46)47/h5-12H,1-4,13-16H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56).
What are the key properties of 2-[[26,27,28-tris(carboxymethoxy)-5,11,17,23-tetrasulfo-25-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-dodecaenyl]oxy]acetic acid?
2-[[26,27,28-tris(carboxymethoxy)-5,11,17,23-tetrasulfo-25-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-dodecaenyl]oxy]acetic acid has a molecular weight of 976.90 g/mol, XLogP of 1.20, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[26,27,28-tris(carboxymethoxy)-5,11,17,23-tetrasulfo-25-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-dodecaenyl]oxy]acetic acid is sourced from PubChem (CID 100972959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).