N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-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]acetamide

C64H78N2O6 — CID 5248080

About N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-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]acetamide

N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-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]acetamide (PubChem CID 5248080) has the molecular formula C64H78N2O6 and a molecular weight of 971.34 g/mol. Its IUPAC name is N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-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]acetamide.

Molecular Properties

• Compound Name: N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-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]acetamide
• PubChem CID: 5248080
• Molecular Formula: C64H78N2O6
• Molecular Weight: 971.34 g/mol
• Exact Mass: 970.59
• IUPAC Name: N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-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]acetamide
• SMILES: CC(NC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NC(C)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1O)C2)c1ccccc1
• InChI: InChI=1S/C64H78N2O6/c1-39(41-21-17-15-18-22-41)65-55(67)37-71-59-47-25-43-29-51(61(3,4)5)31-45(57(43)69)27-49-35-54(64(12,13)14)36-50(60(49)72-38-56(68)66-40(2)42-23-19-16-20-24-42)28-46-32-52(62(6,7)8)30-44(58(46)70)26-48(59)34-53(33-47)63(9,10)11/h15-24,29-36,39-40,69-70H,25-28,37-38H2,1-14H3,(H,65,67)(H,66,68)
• InChIKey: ASMHIJSDXGPBGV-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.34
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-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]acetamide?

The IUPAC name of N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-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]acetamide (CID 5248080) is N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-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]acetamide.

What is the SMILES notation for N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-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]acetamide?

The canonical SMILES for N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-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]acetamide is CC(NC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NC(C)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1O)C2)c1ccccc1.

What is the InChIKey of N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-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]acetamide?

The InChIKey is ASMHIJSDXGPBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H78N2O6/c1-39(41-21-17-15-18-22-41)65-55(67)37-71-59-47-25-43-29-51(61(3,4)5)31-45(57(43)69)27-49-35-54(64(12,13)14)36-50(60(49)72-38-56(68)66-40(2)42-23-19-16-20-24-42)28-46-32-52(62(6,7)8)30-44(58(46)70)26-48(59)34-53(33-47)63(9,10)11/h15-24,29-36,39-40,69-70H,25-28,37-38H2,1-14H3,(H,65,67)(H,66,68).

What are the key properties of N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-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]acetamide?

N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-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]acetamide has a molecular weight of 971.34 g/mol, XLogP of 13.48, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-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]acetamide is sourced from PubChem (CID 5248080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).