13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid

C50H64O25S4 — CID 101145683

IUPAC13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid
SMILESO=S(=O)(O)c1cc2c3c(c1)Cc1cc(S(=O)(=O)O)cc4c1OCCOCCOCCOCCOCCOc1c(cc(S(=O)(=O)O)cc1C4)Cc1cc(S(=O)(=O)O)cc(c1OCCOCCOCCOCCOCCOCCO3)C2
InChIInChI=1S/C50H64O25S4/c51-76(52,53)43-27-35-23-36-28-44(77(54,55)56)30-38-25-40-32-46(79(60,61)62)34-42-26-41-33-45(78(57,58)59)31-39(49(41)74-21-17-70-13-9-66-5-6-67-10-14-71-18-22-75-50(40)42)24-37(29-43)47(35)72-19-15-68-11-7-64-3-1-63-2-4-65-8-12-69-16-20-73-48(36)38/h27-34H,1-26H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
InChIKeyLMIUBNGGQGVNMF-UHFFFAOYSA-N
MW1193.30 g/mol
LogP3.04
Rot. Bonds4

About 13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid

13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid (PubChem CID 101145683) has the molecular formula C50H64O25S4 and a molecular weight of 1193.30 g/mol. Its IUPAC name is 13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid.

Molecular Properties

Compound Name13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid
PubChem CID101145683
Molecular FormulaC50H64O25S4
Molecular Weight1193.30 g/mol
Exact Mass1192.26
IUPAC Name13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid
SMILESO=S(=O)(O)c1cc2c3c(c1)Cc1cc(S(=O)(=O)O)cc4c1OCCOCCOCCOCCOCCOc1c(cc(S(=O)(=O)O)cc1C4)Cc1cc(S(=O)(=O)O)cc(c1OCCOCCOCCOCCOCCOCCO3)C2
InChIInChI=1S/C50H64O25S4/c51-76(52,53)43-27-35-23-36-28-44(77(54,55)56)30-38-25-40-32-46(79(60,61)62)34-42-26-41-33-45(78(57,58)59)31-39(49(41)74-21-17-70-13-9-66-5-6-67-10-14-71-18-22-75-50(40)42)24-37(29-43)47(35)72-19-15-68-11-7-64-3-1-63-2-4-65-8-12-69-16-20-73-48(36)38/h27-34H,1-26H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
InChIKeyLMIUBNGGQGVNMF-UHFFFAOYSA-N
XLogP3.04
TPSA337.47 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.30
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid?
The IUPAC name of 13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid (CID 101145683) is 13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid.
What is the SMILES notation for 13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid?
The canonical SMILES for 13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid is O=S(=O)(O)c1cc2c3c(c1)Cc1cc(S(=O)(=O)O)cc4c1OCCOCCOCCOCCOCCOc1c(cc(S(=O)(=O)O)cc1C4)Cc1cc(S(=O)(=O)O)cc(c1OCCOCCOCCOCCOCCOCCO3)C2.
What is the InChIKey of 13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid?
The InChIKey is LMIUBNGGQGVNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64O25S4/c51-76(52,53)43-27-35-23-36-28-44(77(54,55)56)30-38-25-40-32-46(79(60,61)62)34-42-26-41-33-45(78(57,58)59)31-39(49(41)74-21-17-70-13-9-66-5-6-67-10-14-71-18-22-75-50(40)42)24-37(29-43)47(35)72-19-15-68-11-7-64-3-1-63-2-4-65-8-12-69-16-20-73-48(36)38/h27-34H,1-26H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62).
What are the key properties of 13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid?
13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid has a molecular weight of 1193.30 g/mol, XLogP of 3.04, 4 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid is sourced from PubChem (CID 101145683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).