25,26,27,28-tetrahydroxy-23-(4-methylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid

C35H30O13S3 — CID 73355673

IUPAC25,26,27,28-tetrahydroxy-23-(4-methylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid
SMILESCc1ccc(-c2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)C3)cc1
InChIInChI=1S/C35H30O13S3/c1-18-2-4-19(5-3-18)20-6-21-8-23-12-29(49(40,41)42)14-25(33(23)37)10-27-16-31(51(46,47)48)17-28(35(27)39)11-26-15-30(50(43,44)45)13-24(34(26)38)9-22(7-20)32(21)36/h2-7,12-17,36-39H,8-11H2,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKeyQHFLAPBAXWBZDU-UHFFFAOYSA-N
MW754.81 g/mol
LogP4.90
Rot. Bonds4

About 25,26,27,28-tetrahydroxy-23-(4-methylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid

25,26,27,28-tetrahydroxy-23-(4-methylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid (PubChem CID 73355673) has the molecular formula C35H30O13S3 and a molecular weight of 754.81 g/mol. Its IUPAC name is 25,26,27,28-tetrahydroxy-23-(4-methylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid.

Molecular Properties

Compound Name25,26,27,28-tetrahydroxy-23-(4-methylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid
PubChem CID73355673
Molecular FormulaC35H30O13S3
Molecular Weight754.81 g/mol
Exact Mass754.08
IUPAC Name25,26,27,28-tetrahydroxy-23-(4-methylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid
SMILESCc1ccc(-c2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)C3)cc1
InChIInChI=1S/C35H30O13S3/c1-18-2-4-19(5-3-18)20-6-21-8-23-12-29(49(40,41)42)14-25(33(23)37)10-27-16-31(51(46,47)48)17-28(35(27)39)11-26-15-30(50(43,44)45)13-24(34(26)38)9-22(7-20)32(21)36/h2-7,12-17,36-39H,8-11H2,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKeyQHFLAPBAXWBZDU-UHFFFAOYSA-N
XLogP4.90
TPSA244.03 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.81
LogP ≤ 54.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 25,26,27,28-tetrahydroxy-23-(4-methylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrahydroxy-23-(4-methylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid?
The IUPAC name of 25,26,27,28-tetrahydroxy-23-(4-methylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid (CID 73355673) is 25,26,27,28-tetrahydroxy-23-(4-methylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid.
What is the SMILES notation for 25,26,27,28-tetrahydroxy-23-(4-methylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid?
The canonical SMILES for 25,26,27,28-tetrahydroxy-23-(4-methylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid is Cc1ccc(-c2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)C3)cc1.
What is the InChIKey of 25,26,27,28-tetrahydroxy-23-(4-methylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid?
The InChIKey is QHFLAPBAXWBZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30O13S3/c1-18-2-4-19(5-3-18)20-6-21-8-23-12-29(49(40,41)42)14-25(33(23)37)10-27-16-31(51(46,47)48)17-28(35(27)39)11-26-15-30(50(43,44)45)13-24(34(26)38)9-22(7-20)32(21)36/h2-7,12-17,36-39H,8-11H2,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48).
What are the key properties of 25,26,27,28-tetrahydroxy-23-(4-methylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid?
25,26,27,28-tetrahydroxy-23-(4-methylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid has a molecular weight of 754.81 g/mol, XLogP of 4.90, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrahydroxy-23-(4-methylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid is sourced from PubChem (CID 73355673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).