[26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-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]methanesulfonic acid

C76H120O12S4 — CID 102322836

IUPAC[26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-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]methanesulfonic acid
SMILESCCCCCCCCCCCc1cc2c(CS(=O)(=O)O)c(c1)Cc1cc(CCCCCCCCCCC)cc(c1CS(=O)(=O)O)Cc1cc(CCCCCCCCCCC)cc(c1CS(=O)(=O)O)Cc1cc(CCCCCCCCCCC)cc(c1CS(=O)(=O)O)C2
InChIInChI=1S/C76H120O12S4/c1-5-9-13-17-21-25-29-33-37-41-61-45-65-53-67-47-62(42-38-34-30-26-22-18-14-10-6-2)49-69(74(67)58-90(80,81)82)55-71-51-64(44-40-36-32-28-24-20-16-12-8-4)52-72(76(71)60-92(86,87)88)56-70-50-63(43-39-35-31-27-23-19-15-11-7-3)48-68(75(70)59-91(83,84)85)54-66(46-61)73(65)57-89(77,78)79/h45-52H,5-44,53-60H2,1-4H3,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)
InChIKeyMONTUQBWDNEINM-UHFFFAOYSA-N
MW1354.05 g/mol
LogP20.21
Rot. Bonds48

About [26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-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]methanesulfonic acid

[26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-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]methanesulfonic acid (PubChem CID 102322836) has the molecular formula C76H120O12S4 and a molecular weight of 1354.05 g/mol. Its IUPAC name is [26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-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]methanesulfonic acid.

Molecular Properties

Compound Name[26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-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]methanesulfonic acid
PubChem CID102322836
Molecular FormulaC76H120O12S4
Molecular Weight1354.05 g/mol
Exact Mass1352.77
IUPAC Name[26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-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]methanesulfonic acid
SMILESCCCCCCCCCCCc1cc2c(CS(=O)(=O)O)c(c1)Cc1cc(CCCCCCCCCCC)cc(c1CS(=O)(=O)O)Cc1cc(CCCCCCCCCCC)cc(c1CS(=O)(=O)O)Cc1cc(CCCCCCCCCCC)cc(c1CS(=O)(=O)O)C2
InChIInChI=1S/C76H120O12S4/c1-5-9-13-17-21-25-29-33-37-41-61-45-65-53-67-47-62(42-38-34-30-26-22-18-14-10-6-2)49-69(74(67)58-90(80,81)82)55-71-51-64(44-40-36-32-28-24-20-16-12-8-4)52-72(76(71)60-92(86,87)88)56-70-50-63(43-39-35-31-27-23-19-15-11-7-3)48-68(75(70)59-91(83,84)85)54-66(46-61)73(65)57-89(77,78)79/h45-52H,5-44,53-60H2,1-4H3,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)
InChIKeyMONTUQBWDNEINM-UHFFFAOYSA-N
XLogP20.21
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001354.05
LogP ≤ 520.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-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]methanesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

5,11,17,23-tetraheptylpentacyclo[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-25,26,27,28-tetrol
CID 162031476
(4-hexylphenyl)methanesulfonic acid
CID 87108805
3-nonylbenzenesulfonic acid
CID 14941614
3-henicosylbenzenesulfonic acid
CID 101306236
3-nonacosylbenzenesulfonic acid
CID 101306363
3-heptadecyl-5-hydroxybenzenesulfonic acid
CID 101301406
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
CID 101315413
2-(3,5-dihexylphenoxy)propane-1-sulfonic acid
CID 101315365
2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid
CID 19033675
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
11-hydroxy-1,3,7,9-tetrapentyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 91342077

Frequently Asked Questions

What is the IUPAC name of [26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-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]methanesulfonic acid?
The IUPAC name of [26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-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]methanesulfonic acid (CID 102322836) is [26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-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]methanesulfonic acid.
What is the SMILES notation for [26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-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]methanesulfonic acid?
The canonical SMILES for [26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-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]methanesulfonic acid is CCCCCCCCCCCc1cc2c(CS(=O)(=O)O)c(c1)Cc1cc(CCCCCCCCCCC)cc(c1CS(=O)(=O)O)Cc1cc(CCCCCCCCCCC)cc(c1CS(=O)(=O)O)Cc1cc(CCCCCCCCCCC)cc(c1CS(=O)(=O)O)C2.
What is the InChIKey of [26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-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]methanesulfonic acid?
The InChIKey is MONTUQBWDNEINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H120O12S4/c1-5-9-13-17-21-25-29-33-37-41-61-45-65-53-67-47-62(42-38-34-30-26-22-18-14-10-6-2)49-69(74(67)58-90(80,81)82)55-71-51-64(44-40-36-32-28-24-20-16-12-8-4)52-72(76(71)60-92(86,87)88)56-70-50-63(43-39-35-31-27-23-19-15-11-7-3)48-68(75(70)59-91(83,84)85)54-66(46-61)73(65)57-89(77,78)79/h45-52H,5-44,53-60H2,1-4H3,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88).
What are the key properties of [26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-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]methanesulfonic acid?
[26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-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]methanesulfonic acid has a molecular weight of 1354.05 g/mol, XLogP of 20.21, 48 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-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]methanesulfonic acid is sourced from PubChem (CID 102322836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).