ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate

C64H82N2O11 — CID 10463801

About ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate

ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate (PubChem CID 10463801) has the molecular formula C64H82N2O11 and a molecular weight of 1055.36 g/mol. Its IUPAC name is ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate
• PubChem CID: 10463801
• Molecular Formula: C64H82N2O11
• Molecular Weight: 1055.36 g/mol
• Exact Mass: 1054.59
• IUPAC Name: ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate
• SMILES: CCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCc1ccccn1)C2
• InChI: InChI=1S/C64H82N2O11/c1-16-71-54(68)37-75-58-42-23-40-27-48(61(4,5)6)28-41(57(40)74-36-53(67)66-35-52-21-19-20-22-65-52)24-43-30-50(63(10,11)12)32-45(59(43)76-38-55(69)72-17-2)26-47-34-51(64(13,14)15)33-46(60(47)77-39-56(70)73-18-3)25-44(58)31-49(29-42)62(7,8)9/h19-22,27-34H,16-18,23-26,35-39H2,1-15H3,(H,66,67)
• InChIKey: UJPNKRWDHWGVEX-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 157.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.36
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate?

The IUPAC name of ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate (CID 10463801) is ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate.

What is the SMILES notation for ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate?

The canonical SMILES for ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate is CCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCc1ccccn1)C2.

What is the InChIKey of ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate?

The InChIKey is UJPNKRWDHWGVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H82N2O11/c1-16-71-54(68)37-75-58-42-23-40-27-48(61(4,5)6)28-41(57(40)74-36-53(67)66-35-52-21-19-20-22-65-52)24-43-30-50(63(10,11)12)32-45(59(43)76-38-55(69)72-17-2)26-47-34-51(64(13,14)15)33-46(60(47)77-39-56(70)73-18-3)25-44(58)31-49(29-42)62(7,8)9/h19-22,27-34H,16-18,23-26,35-39H2,1-15H3,(H,66,67).

What are the key properties of ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate?

ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate has a molecular weight of 1055.36 g/mol, XLogP of 11.47, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate is sourced from PubChem (CID 10463801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).