25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonic acid

C38H36O10S2 — CID 159216847

IUPAC25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonic acid
SMILESCCCc1ccc(-c2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(C)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)C3)cc1
InChIInChI=1S/C38H36O10S2/c1-3-4-22-5-7-23(8-6-22)24-11-27-15-31-19-33(49(43,44)45)17-29(37(31)41)13-25-9-21(2)10-26(35(25)39)14-30-18-34(50(46,47)48)20-32(38(30)42)16-28(12-24)36(27)40/h5-12,17-20,39-42H,3-4,13-16H2,1-2H3,(H,43,44,45)(H,46,47,48)
InChIKeyUXWFBXWEFFGHPU-UHFFFAOYSA-N
MW716.83 g/mol
LogP6.61
Rot. Bonds5

About 25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonic acid

25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonic acid (PubChem CID 159216847) has the molecular formula C38H36O10S2 and a molecular weight of 716.83 g/mol. Its IUPAC name is 25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonic acid.

Molecular Properties

Compound Name25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonic acid
PubChem CID159216847
Molecular FormulaC38H36O10S2
Molecular Weight716.83 g/mol
Exact Mass716.17
IUPAC Name25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonic acid
SMILESCCCc1ccc(-c2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(C)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)C3)cc1
InChIInChI=1S/C38H36O10S2/c1-3-4-22-5-7-23(8-6-22)24-11-27-15-31-19-33(49(43,44)45)17-29(37(31)41)13-25-9-21(2)10-26(35(25)39)14-30-18-34(50(46,47)48)20-32(38(30)42)16-28(12-24)36(27)40/h5-12,17-20,39-42H,3-4,13-16H2,1-2H3,(H,43,44,45)(H,46,47,48)
InChIKeyUXWFBXWEFFGHPU-UHFFFAOYSA-N
XLogP6.61
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.83
LogP ≤ 56.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonic 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
5-[4-(azaniumylmethyl)phenyl]-11-carboxy-26,28-dihydroxy-17,23-dimethylpentacyclo[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-25,27-diolate
CID 149367934
1-methyl-4-(4-propylphenyl)benzene
CID 157416879
25,26,27-trihydroxy-11-methyl-23-[4-(3-methylsulfanylpropanoyl)phenyl]-28-oxidopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonate
CID 162187992
1-methyl-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzene
CID 140875006
25,26,28-trihydroxy-11,23-dimethyl-27-[2-(methylsulfanylamino)-2-oxoethoxy]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-5,17-disulfonic acid
CID 126608760
methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene
CID 91314027
25,27-bis(2-ethoxyethoxy)-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid
CID 11804038
2-[[26,27,28-trihydroxy-11,23-bis(2-phenylethyl)-5,17-disulfo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid
CID 161369798
5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 10995863
2,6-dimethyl-4-(4-propylphenyl)-1H-indene
CID 87521295
2,6-difluoro-4-(4-propylphenyl)benzaldehyde
CID 22561373

Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonic acid?
The IUPAC name of 25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonic acid (CID 159216847) is 25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonic acid.
What is the SMILES notation for 25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonic acid?
The canonical SMILES for 25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonic acid is CCCc1ccc(-c2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(C)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)C3)cc1.
What is the InChIKey of 25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonic acid?
The InChIKey is UXWFBXWEFFGHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36O10S2/c1-3-4-22-5-7-23(8-6-22)24-11-27-15-31-19-33(49(43,44)45)17-29(37(31)41)13-25-9-21(2)10-26(35(25)39)14-30-18-34(50(46,47)48)20-32(38(30)42)16-28(12-24)36(27)40/h5-12,17-20,39-42H,3-4,13-16H2,1-2H3,(H,43,44,45)(H,46,47,48).
What are the key properties of 25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonic acid?
25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonic acid has a molecular weight of 716.83 g/mol, XLogP of 6.61, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-disulfonic acid is sourced from PubChem (CID 159216847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).