23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid

C39H28O13S3 — CID 161099972

IUPAC23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid
SMILESCC1C=CC=CC(/C=C/C2=C/C3=C/C4=CC(S(=O)(=O)O)=C/C(=C/C5=CC(S(=O)(=O)O)=C/C(=C/C6=CC(S(=O)(=O)O)=C/C(=C/C(=C2)C3=O)C6=O)C5=O)C4=O)=CC1
InChIInChI=1S/C39H28O13S3/c1-22-4-2-3-5-23(7-6-22)8-9-24-10-25-12-27-16-33(53(44,45)46)18-29(37(27)41)14-31-20-35(55(50,51)52)21-32(39(31)43)15-30-19-34(54(47,48)49)17-28(38(30)42)13-26(11-24)36(25)40/h2-5,7-22H,6H2,1H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)/b4-2?,5-3?,9-8+,23-7?,25-12-,26-13-,27-12-,28-13-,29-14-,30-15-,31-14-,32-15-
InChIKeyUIHHJCZTTHUUBB-NXADGVEQSA-N
MW800.84 g/mol
LogP4.62
Rot. Bonds5

About 23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid

23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid (PubChem CID 161099972) has the molecular formula C39H28O13S3 and a molecular weight of 800.84 g/mol. Its IUPAC name is 23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid.

Molecular Properties

Compound Name23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid
PubChem CID161099972
Molecular FormulaC39H28O13S3
Molecular Weight800.84 g/mol
Exact Mass800.07
IUPAC Name23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid
SMILESCC1C=CC=CC(/C=C/C2=C/C3=C/C4=CC(S(=O)(=O)O)=C/C(=C/C5=CC(S(=O)(=O)O)=C/C(=C/C6=CC(S(=O)(=O)O)=C/C(=C/C(=C2)C3=O)C6=O)C5=O)C4=O)=CC1
InChIInChI=1S/C39H28O13S3/c1-22-4-2-3-5-23(7-6-22)8-9-24-10-25-12-27-16-33(53(44,45)46)18-29(37(27)41)14-31-20-35(55(50,51)52)21-32(39(31)43)15-30-19-34(54(47,48)49)17-28(38(30)42)13-26(11-24)36(25)40/h2-5,7-22H,6H2,1H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)/b4-2?,5-3?,9-8+,23-7?,25-12-,26-13-,27-12-,28-13-,29-14-,30-15-,31-14-,32-15-
InChIKeyUIHHJCZTTHUUBB-NXADGVEQSA-N
XLogP4.62
TPSA231.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500800.84
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid?
The IUPAC name of 23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid (CID 161099972) is 23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid.
What is the SMILES notation for 23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid?
The canonical SMILES for 23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid is CC1C=CC=CC(/C=C/C2=C/C3=C/C4=CC(S(=O)(=O)O)=C/C(=C/C5=CC(S(=O)(=O)O)=C/C(=C/C6=CC(S(=O)(=O)O)=C/C(=C/C(=C2)C3=O)C6=O)C5=O)C4=O)=CC1.
What is the InChIKey of 23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid?
The InChIKey is UIHHJCZTTHUUBB-NXADGVEQSA-N. The full InChI is InChI=1S/C39H28O13S3/c1-22-4-2-3-5-23(7-6-22)8-9-24-10-25-12-27-16-33(53(44,45)46)18-29(37(27)41)14-31-20-35(55(50,51)52)21-32(39(31)43)15-30-19-34(54(47,48)49)17-28(38(30)42)13-26(11-24)36(25)40/h2-5,7-22H,6H2,1H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)/b4-2?,5-3?,9-8+,23-7?,25-12-,26-13-,27-12-,28-13-,29-14-,30-15-,31-14-,32-15-.
What are the key properties of 23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid?
23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid has a molecular weight of 800.84 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid is sourced from PubChem (CID 161099972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).