N-[2-(dimethylamino)ethyl]-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetamide

C69H81N3O6 — CID 101433261

About N-[2-(dimethylamino)ethyl]-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetamide

N-[2-(dimethylamino)ethyl]-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetamide (PubChem CID 101433261) has the molecular formula C69H81N3O6 and a molecular weight of 1048.42 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetamide
• PubChem CID: 101433261
• Molecular Formula: C69H81N3O6
• Molecular Weight: 1048.42 g/mol
• Exact Mass: 1047.61
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetamide
• SMILES: CN(C)CCNC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCc1ccc3ccc4cccc5ccc1c3c45)Cc1cc(C(C)(C)C)cc(c1O)C2
• InChI: InChI=1S/C69H81N3O6/c1-66(2,3)53-30-45-26-49-34-55(68(7,8)9)35-50(64(49)77-39-58(73)70-24-25-72(13)14)27-46-31-54(67(4,5)6)33-48(63(46)76)29-52-37-56(69(10,11)12)36-51(28-47(32-53)62(45)75)65(52)78-40-59(74)71-38-44-21-20-43-19-18-41-16-15-17-42-22-23-57(44)61(43)60(41)42/h15-23,30-37,75-76H,24-29,38-40H2,1-14H3,(H,70,73)(H,71,74)
• InChIKey: MGDFMIXPUDLRPN-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.42
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetamide (CID 101433261) is N-[2-(dimethylamino)ethyl]-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetamide is CN(C)CCNC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCc1ccc3ccc4cccc5ccc1c3c45)Cc1cc(C(C)(C)C)cc(c1O)C2.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetamide?

The InChIKey is MGDFMIXPUDLRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H81N3O6/c1-66(2,3)53-30-45-26-49-34-55(68(7,8)9)35-50(64(49)77-39-58(73)70-24-25-72(13)14)27-46-31-54(67(4,5)6)33-48(63(46)76)29-52-37-56(69(10,11)12)36-51(28-47(32-53)62(45)75)65(52)78-40-59(74)71-38-44-21-20-43-19-18-41-16-15-17-42-22-23-57(44)61(43)60(41)42/h15-23,30-37,75-76H,24-29,38-40H2,1-14H3,(H,70,73)(H,71,74).

What are the key properties of N-[2-(dimethylamino)ethyl]-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetamide?

N-[2-(dimethylamino)ethyl]-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetamide has a molecular weight of 1048.42 g/mol, XLogP of 13.61, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetamide is sourced from PubChem (CID 101433261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).