N-[11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadecanamide

C52H85N7O15 — CID 12817673

About N-[11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadecanamide

N-[11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadecanamide (PubChem CID 12817673) has the molecular formula C52H85N7O15 and a molecular weight of 1048.29 g/mol. Its IUPAC name is N-[11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadecanamide.

Molecular Properties

• Compound Name: N-[11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadecanamide
• PubChem CID: 12817673
• Molecular Formula: C52H85N7O15
• Molecular Weight: 1048.29 g/mol
• Exact Mass: 1047.61
• IUPAC Name: N-[11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(C(C)O)NC(=O)C(C(O)Cc2ccc(O)cc2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O
• InChI: InChI=1S/C52H85N7O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(66)53-36-27-39(65)48(70)57-50(72)44-45(67)30(2)28-59(44)52(74)42(32(4)61)55-49(71)43(38(64)25-33-21-23-34(62)24-22-33)56-47(69)37-26-35(63)29-58(37)51(73)41(31(3)60)54-46(36)68/h21-24,30-32,35-39,41-45,48,60-65,67,70H,5-20,25-29H2,1-4H3,(H,53,66)(H,54,68)(H,55,71)(H,56,69)(H,57,72)
• InChIKey: IQKPHWDAUTXELM-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 347.96 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.29
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadecanamide?

The IUPAC name of N-[11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadecanamide (CID 12817673) is N-[11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadecanamide.

What is the SMILES notation for N-[11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadecanamide?

The canonical SMILES for N-[11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(C(C)O)NC(=O)C(C(O)Cc2ccc(O)cc2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O.

What is the InChIKey of N-[11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadecanamide?

The InChIKey is IQKPHWDAUTXELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H85N7O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(66)53-36-27-39(65)48(70)57-50(72)44-45(67)30(2)28-59(44)52(74)42(32(4)61)55-49(71)43(38(64)25-33-21-23-34(62)24-22-33)56-47(69)37-26-35(63)29-58(37)51(73)41(31(3)60)54-46(36)68/h21-24,30-32,35-39,41-45,48,60-65,67,70H,5-20,25-29H2,1-4H3,(H,53,66)(H,54,68)(H,55,71)(H,56,69)(H,57,72).

What are the key properties of N-[11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadecanamide?

N-[11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadecanamide has a molecular weight of 1048.29 g/mol, XLogP of -0.37, 22 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadecanamide is sourced from PubChem (CID 12817673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).