ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(2-pyridin-2-ylethylamino)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

C65H84N2O11 — CID 10102633

About ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(2-pyridin-2-ylethylamino)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-(2-pyridin-2-ylethylamino)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 10102633) has the molecular formula C65H84N2O11 and a molecular weight of 1069.39 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-(2-pyridin-2-ylethylamino)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-(2-pyridin-2-ylethylamino)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: 10102633
• Molecular Formula: C65H84N2O11
• Molecular Weight: 1069.39 g/mol
• Exact Mass: 1068.61
• IUPAC Name: ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(2-pyridin-2-ylethylamino)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)NCCc1ccccn1)C2
• InChI: InChI=1S/C65H84N2O11/c1-16-72-55(69)38-76-59-43-25-41-29-49(62(4,5)6)30-42(58(41)75-37-54(68)67-24-22-53-21-19-20-23-66-53)26-44-32-51(64(10,11)12)34-46(60(44)77-39-56(70)73-17-2)28-48-36-52(65(13,14)15)35-47(61(48)78-40-57(71)74-18-3)27-45(59)33-50(31-43)63(7,8)9/h19-21,23,29-36H,16-18,22,24-28,37-40H2,1-15H3,(H,67,68)
• InChIKey: DALMNCVOSIBFBS-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 157.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.39
LogP ≤ 5	11.51
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-(2-pyridin-2-ylethylamino)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-(2-pyridin-2-ylethylamino)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 10102633) is ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(2-pyridin-2-ylethylamino)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-(2-pyridin-2-ylethylamino)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-(2-pyridin-2-ylethylamino)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)NCCc1ccccn1)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-(2-pyridin-2-ylethylamino)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 DALMNCVOSIBFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H84N2O11/c1-16-72-55(69)38-76-59-43-25-41-29-49(62(4,5)6)30-42(58(41)75-37-54(68)67-24-22-53-21-19-20-23-66-53)26-44-32-51(64(10,11)12)34-46(60(44)77-39-56(70)73-17-2)28-48-36-52(65(13,14)15)35-47(61(48)78-40-57(71)74-18-3)27-45(59)33-50(31-43)63(7,8)9/h19-21,23,29-36H,16-18,22,24-28,37-40H2,1-15H3,(H,67,68).

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-(2-pyridin-2-ylethylamino)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-(2-pyridin-2-ylethylamino)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 1069.39 g/mol, XLogP of 11.51, 18 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-(2-pyridin-2-ylethylamino)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 10102633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).