N-[3-[[27-(3-acetamidopropoxy)-26,28-bis(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]propyl]acetamide

C62H92N4O6 — CID 11480131

About N-[3-[[27-(3-acetamidopropoxy)-26,28-bis(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]propyl]acetamide

N-[3-[[27-(3-acetamidopropoxy)-26,28-bis(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]propyl]acetamide (PubChem CID 11480131) has the molecular formula C62H92N4O6 and a molecular weight of 989.44 g/mol. Its IUPAC name is N-[3-[[27-(3-acetamidopropoxy)-26,28-bis(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[27-(3-acetamidopropoxy)-26,28-bis(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]propyl]acetamide
• PubChem CID: 11480131
• Molecular Formula: C62H92N4O6
• Molecular Weight: 989.44 g/mol
• Exact Mass: 988.70
• IUPAC Name: N-[3-[[27-(3-acetamidopropoxy)-26,28-bis(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]propyl]acetamide
• SMILES: CC(=O)NCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCCN)Cc1cc(C(C)(C)C)cc(c1OCCCNC(C)=O)Cc1cc(C(C)(C)C)cc(c1OCCCCN)C2
• InChI: InChI=1S/C62H92N4O6/c1-41(67)65-23-19-27-71-57-47-29-43-33-51(59(3,4)5)35-45(55(43)69-25-17-15-21-63)31-49-39-54(62(12,13)14)40-50(58(49)72-28-20-24-66-42(2)68)32-46-36-52(60(6,7)8)34-44(56(46)70-26-18-16-22-64)30-48(57)38-53(37-47)61(9,10)11/h33-40H,15-32,63-64H2,1-14H3,(H,65,67)(H,66,68)
• InChIKey: OJRMLQDMAOIPIH-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 147.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.44
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[27-(3-acetamidopropoxy)-26,28-bis(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]propyl]acetamide?

The IUPAC name of N-[3-[[27-(3-acetamidopropoxy)-26,28-bis(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]propyl]acetamide (CID 11480131) is N-[3-[[27-(3-acetamidopropoxy)-26,28-bis(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]propyl]acetamide.

What is the SMILES notation for N-[3-[[27-(3-acetamidopropoxy)-26,28-bis(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]propyl]acetamide?

The canonical SMILES for N-[3-[[27-(3-acetamidopropoxy)-26,28-bis(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]propyl]acetamide is CC(=O)NCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCCN)Cc1cc(C(C)(C)C)cc(c1OCCCNC(C)=O)Cc1cc(C(C)(C)C)cc(c1OCCCCN)C2.

What is the InChIKey of N-[3-[[27-(3-acetamidopropoxy)-26,28-bis(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]propyl]acetamide?

The InChIKey is OJRMLQDMAOIPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H92N4O6/c1-41(67)65-23-19-27-71-57-47-29-43-33-51(59(3,4)5)35-45(55(43)69-25-17-15-21-63)31-49-39-54(62(12,13)14)40-50(58(49)72-28-20-24-66-42(2)68)32-46-36-52(60(6,7)8)34-44(56(46)70-26-18-16-22-64)30-48(57)38-53(37-47)61(9,10)11/h33-40H,15-32,63-64H2,1-14H3,(H,65,67)(H,66,68).

What are the key properties of N-[3-[[27-(3-acetamidopropoxy)-26,28-bis(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]propyl]acetamide?

N-[3-[[27-(3-acetamidopropoxy)-26,28-bis(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]propyl]acetamide has a molecular weight of 989.44 g/mol, XLogP of 11.60, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[27-(3-acetamidopropoxy)-26,28-bis(4-aminobutoxy)-5,11,17,23-tetratert-butyl-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]propyl]acetamide is sourced from PubChem (CID 11480131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).