11-[(3,5-dimethyl-2-sulfophenyl)methyl]-20-hydroxytricyclo[14.3.1.08,18]icosa-1(20),16,18-triene-8-sulfonic acid

C29H40O7S2 — CID 175617457

IUPAC11-[(3,5-dimethyl-2-sulfophenyl)methyl]-20-hydroxytricyclo[14.3.1.08,18]icosa-1(20),16,18-triene-8-sulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(CC2CCCCc3cc4cc(c3O)CCCCCCC4(S(=O)(=O)O)CC2)c1
InChIInChI=1S/C29H40O7S2/c1-20-15-21(2)28(37(31,32)33)25(16-20)17-22-9-6-7-11-24-19-26-18-23(27(24)30)10-5-3-4-8-13-29(26,14-12-22)38(34,35)36/h15-16,18-19,22,30H,3-14,17H2,1-2H3,(H,31,32,33)(H,34,35,36)
InChIKeyDPACNODBVIXFBS-UHFFFAOYSA-N
MW564.77 g/mol
LogP6.21
Rot. Bonds4

About 11-[(3,5-dimethyl-2-sulfophenyl)methyl]-20-hydroxytricyclo[14.3.1.08,18]icosa-1(20),16,18-triene-8-sulfonic acid

11-[(3,5-dimethyl-2-sulfophenyl)methyl]-20-hydroxytricyclo[14.3.1.08,18]icosa-1(20),16,18-triene-8-sulfonic acid (PubChem CID 175617457) has the molecular formula C29H40O7S2 and a molecular weight of 564.77 g/mol. Its IUPAC name is 11-[(3,5-dimethyl-2-sulfophenyl)methyl]-20-hydroxytricyclo[14.3.1.08,18]icosa-1(20),16,18-triene-8-sulfonic acid.

Molecular Properties

Compound Name11-[(3,5-dimethyl-2-sulfophenyl)methyl]-20-hydroxytricyclo[14.3.1.08,18]icosa-1(20),16,18-triene-8-sulfonic acid
PubChem CID175617457
Molecular FormulaC29H40O7S2
Molecular Weight564.77 g/mol
Exact Mass564.22
IUPAC Name11-[(3,5-dimethyl-2-sulfophenyl)methyl]-20-hydroxytricyclo[14.3.1.08,18]icosa-1(20),16,18-triene-8-sulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(CC2CCCCc3cc4cc(c3O)CCCCCCC4(S(=O)(=O)O)CC2)c1
InChIInChI=1S/C29H40O7S2/c1-20-15-21(2)28(37(31,32)33)25(16-20)17-22-9-6-7-11-24-19-26-18-23(27(24)30)10-5-3-4-8-13-29(26,14-12-22)38(34,35)36/h15-16,18-19,22,30H,3-14,17H2,1-2H3,(H,31,32,33)(H,34,35,36)
InChIKeyDPACNODBVIXFBS-UHFFFAOYSA-N
XLogP6.21
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-[(3,5-dimethyl-2-sulfophenyl)methyl]-20-hydroxytricyclo[14.3.1.08,18]icosa-1(20),16,18-triene-8-sulfonic 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 11-[(3,5-dimethyl-2-sulfophenyl)methyl]-20-hydroxytricyclo[14.3.1.08,18]icosa-1(20),16,18-triene-8-sulfonic acid?
The IUPAC name of 11-[(3,5-dimethyl-2-sulfophenyl)methyl]-20-hydroxytricyclo[14.3.1.08,18]icosa-1(20),16,18-triene-8-sulfonic acid (CID 175617457) is 11-[(3,5-dimethyl-2-sulfophenyl)methyl]-20-hydroxytricyclo[14.3.1.08,18]icosa-1(20),16,18-triene-8-sulfonic acid.
What is the SMILES notation for 11-[(3,5-dimethyl-2-sulfophenyl)methyl]-20-hydroxytricyclo[14.3.1.08,18]icosa-1(20),16,18-triene-8-sulfonic acid?
The canonical SMILES for 11-[(3,5-dimethyl-2-sulfophenyl)methyl]-20-hydroxytricyclo[14.3.1.08,18]icosa-1(20),16,18-triene-8-sulfonic acid is Cc1cc(C)c(S(=O)(=O)O)c(CC2CCCCc3cc4cc(c3O)CCCCCCC4(S(=O)(=O)O)CC2)c1.
What is the InChIKey of 11-[(3,5-dimethyl-2-sulfophenyl)methyl]-20-hydroxytricyclo[14.3.1.08,18]icosa-1(20),16,18-triene-8-sulfonic acid?
The InChIKey is DPACNODBVIXFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O7S2/c1-20-15-21(2)28(37(31,32)33)25(16-20)17-22-9-6-7-11-24-19-26-18-23(27(24)30)10-5-3-4-8-13-29(26,14-12-22)38(34,35)36/h15-16,18-19,22,30H,3-14,17H2,1-2H3,(H,31,32,33)(H,34,35,36).
What are the key properties of 11-[(3,5-dimethyl-2-sulfophenyl)methyl]-20-hydroxytricyclo[14.3.1.08,18]icosa-1(20),16,18-triene-8-sulfonic acid?
11-[(3,5-dimethyl-2-sulfophenyl)methyl]-20-hydroxytricyclo[14.3.1.08,18]icosa-1(20),16,18-triene-8-sulfonic acid has a molecular weight of 564.77 g/mol, XLogP of 6.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3,5-dimethyl-2-sulfophenyl)methyl]-20-hydroxytricyclo[14.3.1.08,18]icosa-1(20),16,18-triene-8-sulfonic acid is sourced from PubChem (CID 175617457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).