N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

C50H80N8O18 — CID 15237683

About N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide (PubChem CID 15237683) has the molecular formula C50H80N8O18 and a molecular weight of 1081.23 g/mol. Its IUPAC name is N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide.

Molecular Properties

• Compound Name: N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
• PubChem CID: 15237683
• Molecular Formula: C50H80N8O18
• Molecular Weight: 1081.23 g/mol
• Exact Mass: 1080.56
• IUPAC Name: N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
• SMILES: CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(O)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O
• InChI: InChI=1S/C50H80N8O18/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-36(66)52-30-20-33(63)46(72)56-48(74)40-42(68)34(64)23-58(40)50(76)38(32(62)21-35(51)65)54-47(73)39(43(69)41(67)27-14-16-28(60)17-15-27)55-45(71)31-19-29(61)22-57(31)49(75)37(26(4)59)53-44(30)70/h14-17,24-26,29-34,37-43,46,59-64,67-69,72H,5-13,18-23H2,1-4H3,(H2,51,65)(H,52,66)(H,53,70)(H,54,73)(H,55,71)(H,56,74)
• InChIKey: QDHVQAJPCGRBRI-UHFFFAOYSA-N
• XLogP: -4.37
• TPSA: 431.51 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.23
LogP ≤ 5	-4.37
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The IUPAC name of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide (CID 15237683) is N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide.

What is the SMILES notation for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The canonical SMILES for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide is CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(O)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O.

What is the InChIKey of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The InChIKey is QDHVQAJPCGRBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H80N8O18/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-36(66)52-30-20-33(63)46(72)56-48(74)40-42(68)34(64)23-58(40)50(76)38(32(62)21-35(51)65)54-47(73)39(43(69)41(67)27-14-16-28(60)17-15-27)55-45(71)31-19-29(61)22-57(31)49(75)37(26(4)59)53-44(30)70/h14-17,24-26,29-34,37-43,46,59-64,67-69,72H,5-13,18-23H2,1-4H3,(H2,51,65)(H,52,66)(H,53,70)(H,54,73)(H,55,71)(H,56,74).

What are the key properties of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide has a molecular weight of 1081.23 g/mol, XLogP of -4.37, 20 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide is sourced from PubChem (CID 15237683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).