ethyl 2-[[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-26,28-dihydroxy-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]acetyl]amino]acetate

C56H74N2O10 — CID 10795905

About ethyl 2-[[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-26,28-dihydroxy-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]acetyl]amino]acetate

ethyl 2-[[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-26,28-dihydroxy-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]acetyl]amino]acetate (PubChem CID 10795905) has the molecular formula C56H74N2O10 and a molecular weight of 935.21 g/mol. Its IUPAC name is ethyl 2-[[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-26,28-dihydroxy-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]acetyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-26,28-dihydroxy-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]acetyl]amino]acetate
• PubChem CID: 10795905
• Molecular Formula: C56H74N2O10
• Molecular Weight: 935.21 g/mol
• Exact Mass: 934.53
• IUPAC Name: ethyl 2-[[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-26,28-dihydroxy-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]acetyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1O)C2
• InChI: InChI=1S/C56H74N2O10/c1-15-65-47(61)29-57-45(59)31-67-51-37-17-33-21-41(53(3,4)5)23-35(49(33)63)19-39-27-44(56(12,13)14)28-40(52(39)68-32-46(60)58-30-48(62)66-16-2)20-36-24-42(54(6,7)8)22-34(50(36)64)18-38(51)26-43(25-37)55(9,10)11/h21-28,63-64H,15-20,29-32H2,1-14H3,(H,57,59)(H,58,60)
• InChIKey: OAZOOJVOITYGDI-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 169.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.21
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-26,28-dihydroxy-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]acetyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-26,28-dihydroxy-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]acetyl]amino]acetate (CID 10795905) is ethyl 2-[[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-26,28-dihydroxy-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]acetyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-26,28-dihydroxy-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]acetyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-26,28-dihydroxy-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]acetyl]amino]acetate is CCOC(=O)CNC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1O)C2.

What is the InChIKey of ethyl 2-[[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-26,28-dihydroxy-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]acetyl]amino]acetate?

The InChIKey is OAZOOJVOITYGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74N2O10/c1-15-65-47(61)29-57-45(59)31-67-51-37-17-33-21-41(53(3,4)5)23-35(49(33)63)19-39-27-44(56(12,13)14)28-40(52(39)68-32-46(60)58-30-48(62)66-16-2)20-36-24-42(54(6,7)8)22-34(50(36)64)18-38(51)26-43(25-37)55(9,10)11/h21-28,63-64H,15-20,29-32H2,1-14H3,(H,57,59)(H,58,60).

What are the key properties of ethyl 2-[[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-26,28-dihydroxy-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]acetyl]amino]acetate?

ethyl 2-[[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-26,28-dihydroxy-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]acetyl]amino]acetate has a molecular weight of 935.21 g/mol, XLogP of 9.08, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-26,28-dihydroxy-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]acetyl]amino]acetate is sourced from PubChem (CID 10795905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).