23-(2,3-dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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

C36H32O15S3 — CID 73357196

IUPAC23-(2,3-dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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
SMILESCOc1cccc(-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)c1OC
InChIInChI=1S/C36H32O15S3/c1-50-31-5-3-4-30(36(31)51-2)18-6-19-8-21-12-27(52(41,42)43)14-23(33(21)38)10-25-16-29(54(47,48)49)17-26(35(25)40)11-24-15-28(53(44,45)46)13-22(34(24)39)9-20(7-18)32(19)37/h3-7,12-17,37-40H,8-11H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKeyGUJZLLJQAGDUHY-UHFFFAOYSA-N
MW800.84 g/mol
LogP4.61
Rot. Bonds6

About 23-(2,3-dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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

23-(2,3-dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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 73357196) has the molecular formula C36H32O15S3 and a molecular weight of 800.84 g/mol. Its IUPAC name is 23-(2,3-dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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 Name23-(2,3-dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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 CID73357196
Molecular FormulaC36H32O15S3
Molecular Weight800.84 g/mol
Exact Mass800.09
IUPAC Name23-(2,3-dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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
SMILESCOc1cccc(-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)c1OC
InChIInChI=1S/C36H32O15S3/c1-50-31-5-3-4-30(36(31)51-2)18-6-19-8-21-12-27(52(41,42)43)14-23(33(21)38)10-25-16-29(54(47,48)49)17-26(35(25)40)11-24-15-28(53(44,45)46)13-22(34(24)39)9-20(7-18)32(19)37/h3-7,12-17,37-40H,8-11H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKeyGUJZLLJQAGDUHY-UHFFFAOYSA-N
XLogP4.61
TPSA262.49 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.84
LogP ≤ 54.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 23-(2,3-dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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 23-(2,3-dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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 23-(2,3-dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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 73357196) is 23-(2,3-dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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 23-(2,3-dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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 23-(2,3-dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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 COc1cccc(-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)c1OC.
What is the InChIKey of 23-(2,3-dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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 GUJZLLJQAGDUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O15S3/c1-50-31-5-3-4-30(36(31)51-2)18-6-19-8-21-12-27(52(41,42)43)14-23(33(21)38)10-25-16-29(54(47,48)49)17-26(35(25)40)11-24-15-28(53(44,45)46)13-22(34(24)39)9-20(7-18)32(19)37/h3-7,12-17,37-40H,8-11H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49).
What are the key properties of 23-(2,3-dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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?
23-(2,3-dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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 800.84 g/mol, XLogP of 4.61, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(2,3-dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[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 73357196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).