13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid

C44H52O22S4 — CID 12022434

IUPAC13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid
SMILESO=S(=O)(O)c1cc2c3c(c1)Cc1cc(S(=O)(=O)O)cc4c1OCCOCCOCCOCCOc1c(cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1OCCOCCOCCOCCO3)C2)C4
InChIInChI=1S/C44H52O22S4/c45-67(46,47)37-21-29-17-30-22-38(68(48,49)50)27-35-20-36-28-40(70(54,55)56)24-32-18-31-23-39(69(51,52)53)26-34(43(31)65-15-11-61-7-3-58-4-8-62-12-16-66-44(32)36)19-33(25-37)41(29)63-13-9-59-5-1-57-2-6-60-10-14-64-42(30)35/h21-28H,1-20H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKeyHVLZPTHCDIRIGF-UHFFFAOYSA-N
MW1061.15 g/mol
LogP2.99
Rot. Bonds4

About 13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid

13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid (PubChem CID 12022434) has the molecular formula C44H52O22S4 and a molecular weight of 1061.15 g/mol. Its IUPAC name is 13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid.

Molecular Properties

Compound Name13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid
PubChem CID12022434
Molecular FormulaC44H52O22S4
Molecular Weight1061.15 g/mol
Exact Mass1060.18
IUPAC Name13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid
SMILESO=S(=O)(O)c1cc2c3c(c1)Cc1cc(S(=O)(=O)O)cc4c1OCCOCCOCCOCCOc1c(cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1OCCOCCOCCOCCO3)C2)C4
InChIInChI=1S/C44H52O22S4/c45-67(46,47)37-21-29-17-30-22-38(68(48,49)50)27-35-20-36-28-40(70(54,55)56)24-32-18-31-23-39(69(51,52)53)26-34(43(31)65-15-11-61-7-3-58-4-8-62-12-16-66-44(32)36)19-33(25-37)41(29)63-13-9-59-5-1-57-2-6-60-10-14-64-42(30)35/h21-28H,1-20H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKeyHVLZPTHCDIRIGF-UHFFFAOYSA-N
XLogP2.99
TPSA309.78 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.15
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid?
The IUPAC name of 13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid (CID 12022434) is 13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid.
What is the SMILES notation for 13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid?
The canonical SMILES for 13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid is O=S(=O)(O)c1cc2c3c(c1)Cc1cc(S(=O)(=O)O)cc4c1OCCOCCOCCOCCOc1c(cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1OCCOCCOCCOCCO3)C2)C4.
What is the InChIKey of 13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid?
The InChIKey is HVLZPTHCDIRIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52O22S4/c45-67(46,47)37-21-29-17-30-22-38(68(48,49)50)27-35-20-36-28-40(70(54,55)56)24-32-18-31-23-39(69(51,52)53)26-34(43(31)65-15-11-61-7-3-58-4-8-62-12-16-66-44(32)36)19-33(25-37)41(29)63-13-9-59-5-1-57-2-6-60-10-14-64-42(30)35/h21-28H,1-20H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56).
What are the key properties of 13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid?
13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid has a molecular weight of 1061.15 g/mol, XLogP of 2.99, 4 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid is sourced from PubChem (CID 12022434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).