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

C39H33O11S3-3 — CID 162187992

IUPAC25,26,27-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
SMILESCSCCC(=O)c1ccc(-c2cc3c(O)c(c2)Cc2cc(S(=O)(=O)[O-])cc(c2O)Cc2cc(C)cc(c2O)Cc2cc(S(=O)(=O)[O-])cc(c2[O-])C3)cc1
InChIInChI=1S/C39H36O11S3/c1-21-9-25-13-29-17-33(52(45,46)47)19-31(38(29)43)15-27-11-24(22-3-5-23(6-4-22)35(40)7-8-51-2)12-28(37(27)42)16-32-20-34(53(48,49)50)18-30(39(32)44)14-26(10-21)36(25)41/h3-6,9-12,17-20,41-44H,7-8,13-16H2,1-2H3,(H,45,46,47)(H,48,49,50)/p-3
InChIKeyZPXJSVHADJMHOY-UHFFFAOYSA-K
MW773.88 g/mol
LogP5.27
Rot. Bonds7

About 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

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 (PubChem CID 162187992) has the molecular formula C39H33O11S3-3 and a molecular weight of 773.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name25,26,27-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
PubChem CID162187992
Molecular FormulaC39H33O11S3-3
Molecular Weight773.88 g/mol
Exact Mass773.12
IUPAC Name25,26,27-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
SMILESCSCCC(=O)c1ccc(-c2cc3c(O)c(c2)Cc2cc(S(=O)(=O)[O-])cc(c2O)Cc2cc(C)cc(c2O)Cc2cc(S(=O)(=O)[O-])cc(c2[O-])C3)cc1
InChIInChI=1S/C39H36O11S3/c1-21-9-25-13-29-17-33(52(45,46)47)19-31(38(29)43)15-27-11-24(22-3-5-23(6-4-22)35(40)7-8-51-2)12-28(37(27)42)16-32-20-34(53(48,49)50)18-30(39(32)44)14-26(10-21)36(25)41/h3-6,9-12,17-20,41-44H,7-8,13-16H2,1-2H3,(H,45,46,47)(H,48,49,50)/p-3
InChIKeyZPXJSVHADJMHOY-UHFFFAOYSA-K
XLogP5.27
TPSA215.22 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.88
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
tetrasodium;25,26,27,28-tetrahydroxypentacyclo[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-tetrasulfonate
CID 14359484
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
27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[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-dodecaen-25-olate;ethane;methane
CID 157361496
27-(2-amino-2-oxoethoxy)-26,28-dihydroxy-5,23-dimethyl-11,17-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-olate;ethane;methane
CID 159048717
3-[methyl(2-methylsulfanylethyl)amino]-1-(4-methylphenyl)propan-1-one
CID 112664511
hexakis(dimethylazanium);bis(N,N-dimethylformamide);37,38,39,40,41,42-hexahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonate
CID 139175740
3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one
CID 146007939
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
potassium 3-hydroxy-5-methylbenzenesulfonate
CID 23712897
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
1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 5225625

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSCCC(=O)c1ccc(-c2cc3c(O)c(c2)Cc2cc(S(=O)(=O)[O-])cc(c2O)Cc2cc(C)cc(c2O)Cc2cc(S(=O)(=O)[O-])cc(c2[O-])C3)cc1.
What is the InChIKey of 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?
The InChIKey is ZPXJSVHADJMHOY-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H36O11S3/c1-21-9-25-13-29-17-33(52(45,46)47)19-31(38(29)43)15-27-11-24(22-3-5-23(6-4-22)35(40)7-8-51-2)12-28(37(27)42)16-32-20-34(53(48,49)50)18-30(39(32)44)14-26(10-21)36(25)41/h3-6,9-12,17-20,41-44H,7-8,13-16H2,1-2H3,(H,45,46,47)(H,48,49,50)/p-3.
What are the key properties of 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?
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 has a molecular weight of 773.88 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162187992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).