25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid

C42H38NO8S+ — CID 158685288

IUPAC25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid
SMILESCOc1ccc2c(ccc(/C=C/c3cc4c(O)c(c3)Cc3cc(C)cc(c3O)Cc3cc(S(=O)(=O)O)cc(c3O)Cc3cccc(c3O)C4)[n+]2C)c1
InChIInChI=1S/C42H37NO8S/c1-24-13-29-19-32-16-25(7-9-35-10-8-26-21-36(51-3)11-12-38(26)43(35)2)15-31(41(32)46)17-27-5-4-6-28(39(27)44)18-33-22-37(52(48,49)50)23-34(42(33)47)20-30(14-24)40(29)45/h4-16,21-23H,17-20H2,1-3H3,(H4,44,45,47,48,49,50)/p+1
InChIKeyBYQIUKPZXQAFLH-UHFFFAOYSA-O
MW716.83 g/mol
LogP6.90
Rot. Bonds4

About 25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid

25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid (PubChem CID 158685288) has the molecular formula C42H38NO8S+ and a molecular weight of 716.83 g/mol. Its IUPAC name is 25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid.

Molecular Properties

Compound Name25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid
PubChem CID158685288
Molecular FormulaC42H38NO8S+
Molecular Weight716.83 g/mol
Exact Mass716.23
IUPAC Name25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid
SMILESCOc1ccc2c(ccc(/C=C/c3cc4c(O)c(c3)Cc3cc(C)cc(c3O)Cc3cc(S(=O)(=O)O)cc(c3O)Cc3cccc(c3O)C4)[n+]2C)c1
InChIInChI=1S/C42H37NO8S/c1-24-13-29-19-32-16-25(7-9-35-10-8-26-21-36(51-3)11-12-38(26)43(35)2)15-31(41(32)46)17-27-5-4-6-28(39(27)44)18-33-22-37(52(48,49)50)23-34(42(33)47)20-30(14-24)40(29)45/h4-16,21-23H,17-20H2,1-3H3,(H4,44,45,47,48,49,50)/p+1
InChIKeyBYQIUKPZXQAFLH-UHFFFAOYSA-O
XLogP6.90
TPSA148.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.83
LogP ≤ 56.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid with MolForge

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Related Compounds

25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-disulfonic acid
CID 164842608
31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide)
CID 162163146
4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 74830862
6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
CID 4155025
iron;6-methoxynaphthalene-2-sulfonic acid
CID 87610362
6-methoxy-1,2-dimethylquinolin-1-ium
CID 785074
benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
CID 166450315
2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate
CID 139071916
but-2-ene;3-methoxybenzenesulfonic acid
CID 175366995
2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid
CID 175579683
7-methoxy-3-methylnaphthalen-1-ol
CID 14832999
6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate
CID 177370437

Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid?
The IUPAC name of 25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid (CID 158685288) is 25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid.
What is the SMILES notation for 25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid?
The canonical SMILES for 25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid is COc1ccc2c(ccc(/C=C/c3cc4c(O)c(c3)Cc3cc(C)cc(c3O)Cc3cc(S(=O)(=O)O)cc(c3O)Cc3cccc(c3O)C4)[n+]2C)c1.
What is the InChIKey of 25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid?
The InChIKey is BYQIUKPZXQAFLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H37NO8S/c1-24-13-29-19-32-16-25(7-9-35-10-8-26-21-36(51-3)11-12-38(26)43(35)2)15-31(41(32)46)17-27-5-4-6-28(39(27)44)18-33-22-37(52(48,49)50)23-34(42(33)47)20-30(14-24)40(29)45/h4-16,21-23H,17-20H2,1-3H3,(H4,44,45,47,48,49,50)/p+1.
What are the key properties of 25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid?
25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid has a molecular weight of 716.83 g/mol, XLogP of 6.90, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid is sourced from PubChem (CID 158685288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).