ethyl 4-[4-[8,14,20-tris[4-(4-ethoxycarbonylphenoxy)phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenoxy]benzoate

C88H72O20 — CID 59414805

About ethyl 4-[4-[8,14,20-tris[4-(4-ethoxycarbonylphenoxy)phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenoxy]benzoate

ethyl 4-[4-[8,14,20-tris[4-(4-ethoxycarbonylphenoxy)phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenoxy]benzoate (PubChem CID 59414805) has the molecular formula C88H72O20 and a molecular weight of 1449.52 g/mol. Its IUPAC name is ethyl 4-[4-[8,14,20-tris[4-(4-ethoxycarbonylphenoxy)phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenoxy]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[8,14,20-tris[4-(4-ethoxycarbonylphenoxy)phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenoxy]benzoate
• PubChem CID: 59414805
• Molecular Formula: C88H72O20
• Molecular Weight: 1449.52 g/mol
• Exact Mass: 1448.46
• IUPAC Name: ethyl 4-[4-[8,14,20-tris[4-(4-ethoxycarbonylphenoxy)phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenoxy]benzoate
• SMILES: CCOC(=O)c1ccc(Oc2ccc(C3c4cc(c(O)cc4O)C(c4ccc(Oc5ccc(C(=O)OCC)cc5)cc4)c4cc(c(O)cc4O)C(c4ccc(Oc5ccc(C(=O)OCC)cc5)cc4)c4cc(c(O)cc4O)C(c4ccc(Oc5ccc(C(=O)OCC)cc5)cc4)c4cc3c(O)cc4O)cc2)cc1
• InChI: InChI=1S/C88H72O20/c1-5-101-85(97)53-17-33-61(34-18-53)105-57-25-9-49(10-26-57)81-65-41-67(75(91)45-73(65)89)82(50-11-27-58(28-12-50)106-62-35-19-54(20-36-62)86(98)102-6-2)69-43-71(79(95)47-77(69)93)84(52-15-31-60(32-16-52)108-64-39-23-56(24-40-64)88(100)104-8-4)72-44-70(78(94)48-80(72)96)83(68-42-66(81)74(90)46-76(68)92)51-13-29-59(30-14-51)107-63-37-21-55(22-38-63)87(99)103-7-3/h9-48,81-84,89-96H,5-8H2,1-4H3
• InChIKey: IGKXQHJBOXTVKS-UHFFFAOYSA-N
• XLogP: 18.24
• TPSA: 303.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1449.52
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[8,14,20-tris[4-(4-ethoxycarbonylphenoxy)phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenoxy]benzoate?

The IUPAC name of ethyl 4-[4-[8,14,20-tris[4-(4-ethoxycarbonylphenoxy)phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenoxy]benzoate (CID 59414805) is ethyl 4-[4-[8,14,20-tris[4-(4-ethoxycarbonylphenoxy)phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenoxy]benzoate.

What is the SMILES notation for ethyl 4-[4-[8,14,20-tris[4-(4-ethoxycarbonylphenoxy)phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenoxy]benzoate?

The canonical SMILES for ethyl 4-[4-[8,14,20-tris[4-(4-ethoxycarbonylphenoxy)phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenoxy]benzoate is CCOC(=O)c1ccc(Oc2ccc(C3c4cc(c(O)cc4O)C(c4ccc(Oc5ccc(C(=O)OCC)cc5)cc4)c4cc(c(O)cc4O)C(c4ccc(Oc5ccc(C(=O)OCC)cc5)cc4)c4cc(c(O)cc4O)C(c4ccc(Oc5ccc(C(=O)OCC)cc5)cc4)c4cc3c(O)cc4O)cc2)cc1.

What is the InChIKey of ethyl 4-[4-[8,14,20-tris[4-(4-ethoxycarbonylphenoxy)phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenoxy]benzoate?

The InChIKey is IGKXQHJBOXTVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H72O20/c1-5-101-85(97)53-17-33-61(34-18-53)105-57-25-9-49(10-26-57)81-65-41-67(75(91)45-73(65)89)82(50-11-27-58(28-12-50)106-62-35-19-54(20-36-62)86(98)102-6-2)69-43-71(79(95)47-77(69)93)84(52-15-31-60(32-16-52)108-64-39-23-56(24-40-64)88(100)104-8-4)72-44-70(78(94)48-80(72)96)83(68-42-66(81)74(90)46-76(68)92)51-13-29-59(30-14-51)107-63-37-21-55(22-38-63)87(99)103-7-3/h9-48,81-84,89-96H,5-8H2,1-4H3.

What are the key properties of ethyl 4-[4-[8,14,20-tris[4-(4-ethoxycarbonylphenoxy)phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenoxy]benzoate?

ethyl 4-[4-[8,14,20-tris[4-(4-ethoxycarbonylphenoxy)phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenoxy]benzoate has a molecular weight of 1449.52 g/mol, XLogP of 18.24, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[8,14,20-tris[4-(4-ethoxycarbonylphenoxy)phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenoxy]benzoate is sourced from PubChem (CID 59414805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).