2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid

C42H48O9S2 — CID 123567468

IUPAC2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid
SMILESCCC1CCC(C)(C)C=C(CS(=O)(=O)O)c2cc3c(cc21)Oc1cc2c(cc1=C3c1ccccc1C(=O)O)C(CS(=O)(=O)O)=CC(C)(C)C(CC)CC=2
InChIInChI=1S/C42H48O9S2/c1-7-25-15-16-41(3,4)21-27(23-52(45,46)47)33-19-36-38(20-34(25)33)51-37-17-26-13-14-29(8-2)42(5,6)22-28(24-53(48,49)50)32(26)18-35(37)39(36)30-11-9-10-12-31(30)40(43)44/h9-13,17-22,25,29H,7-8,14-16,23-24H2,1-6H3,(H,43,44)(H,45,46,47)(H,48,49,50)
InChIKeyREWRSPMJYLHUKU-UHFFFAOYSA-N
MW760.97 g/mol
LogP7.83
Rot. Bonds8

About 2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid

2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid (PubChem CID 123567468) has the molecular formula C42H48O9S2 and a molecular weight of 760.97 g/mol. Its IUPAC name is 2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid.

Molecular Properties

Compound Name2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid
PubChem CID123567468
Molecular FormulaC42H48O9S2
Molecular Weight760.97 g/mol
Exact Mass760.27
IUPAC Name2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid
SMILESCCC1CCC(C)(C)C=C(CS(=O)(=O)O)c2cc3c(cc21)Oc1cc2c(cc1=C3c1ccccc1C(=O)O)C(CS(=O)(=O)O)=CC(C)(C)C(CC)CC=2
InChIInChI=1S/C42H48O9S2/c1-7-25-15-16-41(3,4)21-27(23-52(45,46)47)33-19-36-38(20-34(25)33)51-37-17-26-13-14-29(8-2)42(5,6)22-28(24-53(48,49)50)32(26)18-35(37)39(36)30-11-9-10-12-31(30)40(43)44/h9-13,17-22,25,29H,7-8,14-16,23-24H2,1-6H3,(H,43,44)(H,45,46,47)(H,48,49,50)
InChIKeyREWRSPMJYLHUKU-UHFFFAOYSA-N
XLogP7.83
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.97
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid?
The IUPAC name of 2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid (CID 123567468) is 2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid.
What is the SMILES notation for 2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid?
The canonical SMILES for 2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid is CCC1CCC(C)(C)C=C(CS(=O)(=O)O)c2cc3c(cc21)Oc1cc2c(cc1=C3c1ccccc1C(=O)O)C(CS(=O)(=O)O)=CC(C)(C)C(CC)CC=2.
What is the InChIKey of 2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid?
The InChIKey is REWRSPMJYLHUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48O9S2/c1-7-25-15-16-41(3,4)21-27(23-52(45,46)47)33-19-36-38(20-34(25)33)51-37-17-26-13-14-29(8-2)42(5,6)22-28(24-53(48,49)50)32(26)18-35(37)39(36)30-11-9-10-12-31(30)40(43)44/h9-13,17-22,25,29H,7-8,14-16,23-24H2,1-6H3,(H,43,44)(H,45,46,47)(H,48,49,50).
What are the key properties of 2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid?
2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid has a molecular weight of 760.97 g/mol, XLogP of 7.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid is sourced from PubChem (CID 123567468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).