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

C36H40O18S4 — CID 11804038

About 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

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 (PubChem CID 11804038) has the molecular formula C36H40O18S4 and a molecular weight of 888.97 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 11804038
• Molecular Formula: C36H40O18S4
• Molecular Weight: 888.97 g/mol
• Exact Mass: 888.11
• IUPAC Name: 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
• SMILES: CCOCCOc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCCOCC)Cc1cc(S(=O)(=O)O)cc(c1O)C2
• InChI: InChI=1S/C36H40O18S4/c1-3-51-5-7-53-35-25-9-21-13-29(55(39,40)41)15-23(33(21)37)11-27-19-32(58(48,49)50)20-28(36(27)54-8-6-52-4-2)12-24-16-30(56(42,43)44)14-22(34(24)38)10-26(35)18-31(17-25)57(45,46)47/h13-20,37-38H,3-12H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
• InChIKey: DVAFRHSQVITIGE-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 294.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.97
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOCCOc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCCOCC)Cc1cc(S(=O)(=O)O)cc(c1O)C2.

What is the InChIKey of 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?

The InChIKey is DVAFRHSQVITIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O18S4/c1-3-51-5-7-53-35-25-9-21-13-29(55(39,40)41)15-23(33(21)37)11-27-19-32(58(48,49)50)20-28(36(27)54-8-6-52-4-2)12-24-16-30(56(42,43)44)14-22(34(24)38)10-26(35)18-31(17-25)57(45,46)47/h13-20,37-38H,3-12H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50).

What are the key properties of 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?

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 has a molecular weight of 888.97 g/mol, XLogP of 3.59, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 11804038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).