N-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyridin-4-ylmethylamino)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

C60H72N4O6 — CID 10748415

About N-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyridin-4-ylmethylamino)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 10748415) has the molecular formula C60H72N4O6 and a molecular weight of 945.26 g/mol. Its IUPAC name is N-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyridin-4-ylmethylamino)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: 10748415
• Molecular Formula: C60H72N4O6
• Molecular Weight: 945.26 g/mol
• Exact Mass: 944.55
• IUPAC Name: N-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyridin-4-ylmethylamino)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(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCc1ccncc1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCc1ccncc1)C2
• InChI: InChI=1S/C60H72N4O6/c1-57(2,3)47-25-39-21-43-29-49(59(7,8)9)31-45(55(43)69-35-51(65)63-33-37-13-17-61-18-14-37)23-41-27-48(58(4,5)6)28-42(54(41)68)24-46-32-50(60(10,11)12)30-44(22-40(26-47)53(39)67)56(46)70-36-52(66)64-34-38-15-19-62-20-16-38/h13-20,25-32,67-68H,21-24,33-36H2,1-12H3,(H,63,65)(H,64,66)
• InChIKey: SULOCPLMMJIPOH-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 142.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.26
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyridin-4-ylmethylamino)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 10748415) is N-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyridin-4-ylmethylamino)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(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCc1ccncc1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCc1ccncc1)C2.

What is the InChIKey of N-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyridin-4-ylmethylamino)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 SULOCPLMMJIPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N4O6/c1-57(2,3)47-25-39-21-43-29-49(59(7,8)9)31-45(55(43)69-35-51(65)63-33-37-13-17-61-18-14-37)23-41-27-48(58(4,5)6)28-42(54(41)68)24-46-32-50(60(10,11)12)30-44(22-40(26-47)53(39)67)56(46)70-36-52(66)64-34-38-15-19-62-20-16-38/h13-20,25-32,67-68H,21-24,33-36H2,1-12H3,(H,63,65)(H,64,66).

What are the key properties of N-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyridin-4-ylmethylamino)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 945.26 g/mol, XLogP of 11.14, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyridin-4-ylmethylamino)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 10748415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).