ethyl 2-[[26-[2-(2-acetamidoethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-27,28-bis(2-ethoxy-2-oxoethoxy)-25-pentacyclo[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-dodecaenyl]oxy]acetate

C62H84N2O12 — CID 10102595

About ethyl 2-[[26-[2-(2-acetamidoethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-27,28-bis(2-ethoxy-2-oxoethoxy)-25-pentacyclo[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-dodecaenyl]oxy]acetate

ethyl 2-[[26-[2-(2-acetamidoethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-27,28-bis(2-ethoxy-2-oxoethoxy)-25-pentacyclo[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-dodecaenyl]oxy]acetate (PubChem CID 10102595) has the molecular formula C62H84N2O12 and a molecular weight of 1049.36 g/mol. Its IUPAC name is ethyl 2-[[26-[2-(2-acetamidoethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-27,28-bis(2-ethoxy-2-oxoethoxy)-25-pentacyclo[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-dodecaenyl]oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[26-[2-(2-acetamidoethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-27,28-bis(2-ethoxy-2-oxoethoxy)-25-pentacyclo[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-dodecaenyl]oxy]acetate
• PubChem CID: 10102595
• Molecular Formula: C62H84N2O12
• Molecular Weight: 1049.36 g/mol
• Exact Mass: 1048.60
• IUPAC Name: ethyl 2-[[26-[2-(2-acetamidoethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-27,28-bis(2-ethoxy-2-oxoethoxy)-25-pentacyclo[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-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)NCCNC(C)=O)C2
• InChI: InChI=1S/C62H84N2O12/c1-17-70-52(67)35-74-56-41-22-39-26-47(59(5,6)7)27-40(55(39)73-34-51(66)64-21-20-63-38(4)65)23-42-29-49(61(11,12)13)31-44(57(42)75-36-53(68)71-18-2)25-46-33-50(62(14,15)16)32-45(58(46)76-37-54(69)72-19-3)24-43(56)30-48(28-41)60(8,9)10/h26-33H,17-25,34-37H2,1-16H3,(H,63,65)(H,64,66)
• InChIKey: OUYATOWHKOFDKP-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 174.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.36
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[26-[2-(2-acetamidoethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-27,28-bis(2-ethoxy-2-oxoethoxy)-25-pentacyclo[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-dodecaenyl]oxy]acetate?

The IUPAC name of ethyl 2-[[26-[2-(2-acetamidoethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-27,28-bis(2-ethoxy-2-oxoethoxy)-25-pentacyclo[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-dodecaenyl]oxy]acetate (CID 10102595) is ethyl 2-[[26-[2-(2-acetamidoethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-27,28-bis(2-ethoxy-2-oxoethoxy)-25-pentacyclo[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-dodecaenyl]oxy]acetate.

What is the SMILES notation for ethyl 2-[[26-[2-(2-acetamidoethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-27,28-bis(2-ethoxy-2-oxoethoxy)-25-pentacyclo[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-dodecaenyl]oxy]acetate?

The canonical SMILES for ethyl 2-[[26-[2-(2-acetamidoethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-27,28-bis(2-ethoxy-2-oxoethoxy)-25-pentacyclo[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-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)NCCNC(C)=O)C2.

What is the InChIKey of ethyl 2-[[26-[2-(2-acetamidoethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-27,28-bis(2-ethoxy-2-oxoethoxy)-25-pentacyclo[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-dodecaenyl]oxy]acetate?

The InChIKey is OUYATOWHKOFDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H84N2O12/c1-17-70-52(67)35-74-56-41-22-39-26-47(59(5,6)7)27-40(55(39)73-34-51(66)64-21-20-63-38(4)65)23-42-29-49(61(11,12)13)31-44(57(42)75-36-53(68)71-18-2)25-46-33-50(62(14,15)16)32-45(58(46)76-37-54(69)72-19-3)24-43(56)30-48(28-41)60(8,9)10/h26-33H,17-25,34-37H2,1-16H3,(H,63,65)(H,64,66).

What are the key properties of ethyl 2-[[26-[2-(2-acetamidoethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-27,28-bis(2-ethoxy-2-oxoethoxy)-25-pentacyclo[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-dodecaenyl]oxy]acetate?

ethyl 2-[[26-[2-(2-acetamidoethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-27,28-bis(2-ethoxy-2-oxoethoxy)-25-pentacyclo[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-dodecaenyl]oxy]acetate has a molecular weight of 1049.36 g/mol, XLogP of 10.01, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[26-[2-(2-acetamidoethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-27,28-bis(2-ethoxy-2-oxoethoxy)-25-pentacyclo[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-dodecaenyl]oxy]acetate is sourced from PubChem (CID 10102595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).