25,26,27,28-tetrahydroxy-23-(4-methoxyphenyl)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

C35H30O14S3 — CID 73351163

IUPAC25,26,27,28-tetrahydroxy-23-(4-methoxyphenyl)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
SMILESCOc1ccc(-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/C35H30O14S3/c1-49-28-4-2-18(3-5-28)19-6-20-8-22-12-29(50(40,41)42)14-24(33(22)37)10-26-16-31(52(46,47)48)17-27(35(26)39)11-25-15-30(51(43,44)45)13-23(34(25)38)9-21(7-19)32(20)36/h2-7,12-17,36-39H,8-11H2,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKeyZOHGEFNUHNMQEE-UHFFFAOYSA-N
MW770.81 g/mol
LogP4.60
Rot. Bonds5

About 25,26,27,28-tetrahydroxy-23-(4-methoxyphenyl)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-methoxyphenyl)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 73351163) has the molecular formula C35H30O14S3 and a molecular weight of 770.81 g/mol. Its IUPAC name is 25,26,27,28-tetrahydroxy-23-(4-methoxyphenyl)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-methoxyphenyl)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 CID73351163
Molecular FormulaC35H30O14S3
Molecular Weight770.81 g/mol
Exact Mass770.08
IUPAC Name25,26,27,28-tetrahydroxy-23-(4-methoxyphenyl)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
SMILESCOc1ccc(-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/C35H30O14S3/c1-49-28-4-2-18(3-5-28)19-6-20-8-22-12-29(50(40,41)42)14-24(33(22)37)10-26-16-31(52(46,47)48)17-27(35(26)39)11-25-15-30(51(43,44)45)13-23(34(25)38)9-21(7-19)32(20)36/h2-7,12-17,36-39H,8-11H2,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKeyZOHGEFNUHNMQEE-UHFFFAOYSA-N
XLogP4.60
TPSA253.26 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.81
LogP ≤ 54.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 25,26,27,28-tetrahydroxy-23-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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 73351163) is 25,26,27,28-tetrahydroxy-23-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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 COc1ccc(-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-methoxyphenyl)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 ZOHGEFNUHNMQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30O14S3/c1-49-28-4-2-18(3-5-28)19-6-20-8-22-12-29(50(40,41)42)14-24(33(22)37)10-26-16-31(52(46,47)48)17-27(35(26)39)11-25-15-30(51(43,44)45)13-23(34(25)38)9-21(7-19)32(20)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-methoxyphenyl)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-methoxyphenyl)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 770.81 g/mol, XLogP of 4.60, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrahydroxy-23-(4-methoxyphenyl)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 73351163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).