4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate

C48H60O20S4-4 — CID 122222669

About 4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate

4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate (PubChem CID 122222669) has the molecular formula C48H60O20S4-4 and a molecular weight of 1085.26 g/mol. Its IUPAC name is 4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate
• PubChem CID: 122222669
• Molecular Formula: C48H60O20S4-4
• Molecular Weight: 1085.26 g/mol
• Exact Mass: 1084.26
• IUPAC Name: 4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate
• SMILES: COc1cc(OCCCCS(=O)(=O)[O-])c2cc1Cc1cc(c(OC)cc1OCCCCS(=O)(=O)[O-])Cc1cc(c(OC)cc1OCCCCS(=O)(=O)[O-])Cc1cc(c(OC)cc1OCCCCS(=O)(=O)[O-])C2
• InChI: InChI=1S/C48H64O20S4/c1-61-41-29-45(65-13-5-9-17-69(49,50)51)37-21-33(41)25-38-22-34(42(62-2)30-46(38)66-14-6-10-18-70(52,53)54)27-40-24-36(44(64-4)32-48(40)68-16-8-12-20-72(58,59)60)28-39-23-35(26-37)43(63-3)31-47(39)67-15-7-11-19-71(55,56)57/h21-24,29-32H,5-20,25-28H2,1-4H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/p-4
• InChIKey: XXDPRRWNLDBZLZ-UHFFFAOYSA-J
• XLogP: 5.21
• TPSA: 302.64 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.26
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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 4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate?

The IUPAC name of 4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate (CID 122222669) is 4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate.

What is the SMILES notation for 4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate?

The canonical SMILES for 4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate is COc1cc(OCCCCS(=O)(=O)[O-])c2cc1Cc1cc(c(OC)cc1OCCCCS(=O)(=O)[O-])Cc1cc(c(OC)cc1OCCCCS(=O)(=O)[O-])Cc1cc(c(OC)cc1OCCCCS(=O)(=O)[O-])C2.

What is the InChIKey of 4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate?

The InChIKey is XXDPRRWNLDBZLZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C48H64O20S4/c1-61-41-29-45(65-13-5-9-17-69(49,50)51)37-21-33(41)25-38-22-34(42(62-2)30-46(38)66-14-6-10-18-70(52,53)54)27-40-24-36(44(64-4)32-48(40)68-16-8-12-20-72(58,59)60)28-39-23-35(26-37)43(63-3)31-47(39)67-15-7-11-19-71(55,56)57/h21-24,29-32H,5-20,25-28H2,1-4H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/p-4.

What are the key properties of 4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate?

4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate has a molecular weight of 1085.26 g/mol, XLogP of 5.21, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate is sourced from PubChem (CID 122222669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).