N-[(11R,18R,20R,21R,26R)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,26-tetrahydroxy-15-[(1R)-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

C50H80N8O17 — CID 10463824

About N-[(11R,18R,20R,21R,26R)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,26-tetrahydroxy-15-[(1R)-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-[(11R,18R,20R,21R,26R)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,26-tetrahydroxy-15-[(1R)-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 10463824) has the molecular formula C50H80N8O17 and a molecular weight of 1065.23 g/mol. Its IUPAC name is N-[(11R,18R,20R,21R,26R)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,26-tetrahydroxy-15-[(1R)-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-[(11R,18R,20R,21R,26R)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,26-tetrahydroxy-15-[(1R)-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: 10463824
• Molecular Formula: C50H80N8O17
• Molecular Weight: 1065.23 g/mol
• Exact Mass: 1064.56
• IUPAC Name: N-[(11R,18R,20R,21R,26R)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,26-tetrahydroxy-15-[(1R)-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)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)C2C[C@@H](O)CN2C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)C([C@@H](C)O)NC1=O
• InChI: InChI=1S/C50H80N8O17/c1-5-25(2)18-26(3)12-10-8-6-7-9-11-13-38(66)52-32-21-36(64)47(72)56-46(71)34-20-31(62)24-58(34)50(75)40(35(63)22-37(51)65)54-48(73)41(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)33-19-30(61)23-57(33)49(74)39(27(4)59)53-44(32)69/h14-17,25-27,30-36,39-43,47,59-64,67-68,72H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,73)(H,55,70)(H,56,71)/t25?,26?,27-,30-,31-,32-,33?,34?,35-,36-,39?,40?,41?,42-,43+,47-/m1/s1
• InChIKey: IPMHTGKXJQHTQV-ZQVFCWIMSA-N
• XLogP: -3.34
• TPSA: 411.28 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.23
LogP ≤ 5	-3.34
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(11R,18R,20R,21R,26R)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,26-tetrahydroxy-15-[(1R)-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-[(11R,18R,20R,21R,26R)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,26-tetrahydroxy-15-[(1R)-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 10463824) is N-[(11R,18R,20R,21R,26R)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,26-tetrahydroxy-15-[(1R)-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-[(11R,18R,20R,21R,26R)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,26-tetrahydroxy-15-[(1R)-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-[(11R,18R,20R,21R,26R)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,26-tetrahydroxy-15-[(1R)-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)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)C2C[C@@H](O)CN2C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)C([C@@H](C)O)NC1=O.

What is the InChIKey of N-[(11R,18R,20R,21R,26R)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,26-tetrahydroxy-15-[(1R)-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 IPMHTGKXJQHTQV-ZQVFCWIMSA-N. The full InChI is InChI=1S/C50H80N8O17/c1-5-25(2)18-26(3)12-10-8-6-7-9-11-13-38(66)52-32-21-36(64)47(72)56-46(71)34-20-31(62)24-58(34)50(75)40(35(63)22-37(51)65)54-48(73)41(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)33-19-30(61)23-57(33)49(74)39(27(4)59)53-44(32)69/h14-17,25-27,30-36,39-43,47,59-64,67-68,72H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,73)(H,55,70)(H,56,71)/t25?,26?,27-,30-,31-,32-,33?,34?,35-,36-,39?,40?,41?,42-,43+,47-/m1/s1.

What are the key properties of N-[(11R,18R,20R,21R,26R)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,26-tetrahydroxy-15-[(1R)-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-[(11R,18R,20R,21R,26R)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,26-tetrahydroxy-15-[(1R)-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 1065.23 g/mol, XLogP of -3.34, 20 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(11R,18R,20R,21R,26R)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,26-tetrahydroxy-15-[(1R)-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 10463824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).