2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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]ethyl acetate

C41H52N4O6 — CID 102051802

About 2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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]ethyl acetate

2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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]ethyl acetate (PubChem CID 102051802) has the molecular formula C41H52N4O6 and a molecular weight of 696.89 g/mol. Its IUPAC name is 2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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]ethyl acetate.

Molecular Properties

• Compound Name: 2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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]ethyl acetate
• PubChem CID: 102051802
• Molecular Formula: C41H52N4O6
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.39
• IUPAC Name: 2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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]ethyl acetate
• SMILES: CCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCC)Cc1cc(N)cc(c1OCCOC(C)=O)Cc1cc(N)cc(c1OCCC)C2
• InChI: InChI=1S/C41H52N4O6/c1-5-8-48-38-26-13-28-19-35(43)21-30(39(28)49-9-6-2)15-32-23-37(45)24-33(41(32)51-12-11-47-25(4)46)16-31-22-36(44)20-29(40(31)50-10-7-3)14-27(38)18-34(42)17-26/h17-24H,5-16,42-45H2,1-4H3
• InChIKey: ARYDXWZFBPDSJB-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 167.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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]ethyl acetate?

The IUPAC name of 2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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]ethyl acetate (CID 102051802) is 2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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]ethyl acetate.

What is the SMILES notation for 2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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]ethyl acetate?

The canonical SMILES for 2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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]ethyl acetate is CCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCC)Cc1cc(N)cc(c1OCCOC(C)=O)Cc1cc(N)cc(c1OCCC)C2.

What is the InChIKey of 2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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]ethyl acetate?

The InChIKey is ARYDXWZFBPDSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N4O6/c1-5-8-48-38-26-13-28-19-35(43)21-30(39(28)49-9-6-2)15-32-23-37(45)24-33(41(32)51-12-11-47-25(4)46)16-31-22-36(44)20-29(40(31)50-10-7-3)14-27(38)18-34(42)17-26/h17-24H,5-16,42-45H2,1-4H3.

What are the key properties of 2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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]ethyl acetate?

2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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]ethyl acetate has a molecular weight of 696.89 g/mol, XLogP of 7.00, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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]ethyl acetate is sourced from PubChem (CID 102051802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).