25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]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-trisulfonate

C48H33N2O16S4-3 — CID 140660930

IUPAC25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]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-trisulfonate
SMILESO=c1ccc2c(-c3ccc(NC(=S)Nc4cc5c(O)c(c4)Cc4cc(S(=O)(=O)[O-])cc(c4O)Cc4cc(S(=O)(=O)[O-])cc(c4O)Cc4cc(S(=O)(=O)[O-])cc(c4O)C5)cc3)c3ccc(O)cc3oc-2c1
InChIInChI=1S/C48H36N2O16S4/c51-34-5-7-39-41(21-34)66-42-22-35(52)6-8-40(42)43(39)23-1-3-32(4-2-23)49-48(67)50-33-13-24-9-26-15-36(68(57,58)59)17-28(45(26)54)11-30-19-38(70(63,64)65)20-31(47(30)56)12-29-18-37(69(60,61)62)16-27(46(29)55)10-25(14-33)44(24)53/h1-8,13-22,51,53-56H,9-12H2,(H2,49,50,67)(H,57,58,59)(H,60,61,62)(H,63,64,65)/p-3
InChIKeyJCLSPXWUUCEISL-UHFFFAOYSA-K
MW1022.06 g/mol
LogP6.29
Rot. Bonds6

About 25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]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-trisulfonate

25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]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-trisulfonate (PubChem CID 140660930) has the molecular formula C48H33N2O16S4-3 and a molecular weight of 1022.06 g/mol. Its IUPAC name is 25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]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-trisulfonate.

Molecular Properties

Compound Name25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]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-trisulfonate
PubChem CID140660930
Molecular FormulaC48H33N2O16S4-3
Molecular Weight1022.06 g/mol
Exact Mass1021.07
IUPAC Name25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]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-trisulfonate
SMILESO=c1ccc2c(-c3ccc(NC(=S)Nc4cc5c(O)c(c4)Cc4cc(S(=O)(=O)[O-])cc(c4O)Cc4cc(S(=O)(=O)[O-])cc(c4O)Cc4cc(S(=O)(=O)[O-])cc(c4O)C5)cc3)c3ccc(O)cc3oc-2c1
InChIInChI=1S/C48H36N2O16S4/c51-34-5-7-39-41(21-34)66-42-22-35(52)6-8-40(42)43(39)23-1-3-32(4-2-23)49-48(67)50-33-13-24-9-26-15-36(68(57,58)59)17-28(45(26)54)11-30-19-38(70(63,64)65)20-31(47(30)56)12-29-18-37(69(60,61)62)16-27(46(29)55)10-25(14-33)44(24)53/h1-8,13-22,51,53-56H,9-12H2,(H2,49,50,67)(H,57,58,59)(H,60,61,62)(H,63,64,65)/p-3
InChIKeyJCLSPXWUUCEISL-UHFFFAOYSA-K
XLogP6.29
TPSA327.02 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001022.06
LogP ≤ 56.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]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-trisulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]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-trisulfonate?
The IUPAC name of 25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]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-trisulfonate (CID 140660930) is 25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]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-trisulfonate.
What is the SMILES notation for 25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]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-trisulfonate?
The canonical SMILES for 25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]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-trisulfonate is O=c1ccc2c(-c3ccc(NC(=S)Nc4cc5c(O)c(c4)Cc4cc(S(=O)(=O)[O-])cc(c4O)Cc4cc(S(=O)(=O)[O-])cc(c4O)Cc4cc(S(=O)(=O)[O-])cc(c4O)C5)cc3)c3ccc(O)cc3oc-2c1.
What is the InChIKey of 25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]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-trisulfonate?
The InChIKey is JCLSPXWUUCEISL-UHFFFAOYSA-K. The full InChI is InChI=1S/C48H36N2O16S4/c51-34-5-7-39-41(21-34)66-42-22-35(52)6-8-40(42)43(39)23-1-3-32(4-2-23)49-48(67)50-33-13-24-9-26-15-36(68(57,58)59)17-28(45(26)54)11-30-19-38(70(63,64)65)20-31(47(30)56)12-29-18-37(69(60,61)62)16-27(46(29)55)10-25(14-33)44(24)53/h1-8,13-22,51,53-56H,9-12H2,(H2,49,50,67)(H,57,58,59)(H,60,61,62)(H,63,64,65)/p-3.
What are the key properties of 25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]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-trisulfonate?
25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]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-trisulfonate has a molecular weight of 1022.06 g/mol, XLogP of 6.29, 6 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]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-trisulfonate is sourced from PubChem (CID 140660930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).