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

C55H92N9O16S+ — CID 178009014

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

2-[[(11R,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]sulfanyl]ethyl-trimethylazanium (PubChem CID 178009014) has the molecular formula C55H92N9O16S+ and a molecular weight of 1167.45 g/mol. Its IUPAC name is 2-[[(11R,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]sulfanyl]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(11R,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]sulfanyl]ethyl-trimethylazanium
• PubChem CID: 178009014
• Molecular Formula: C55H92N9O16S+
• Molecular Weight: 1167.45 g/mol
• Exact Mass: 1166.64
• IUPAC Name: 2-[[(11R,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]sulfanyl]ethyl-trimethylazanium
• SMILES: CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)C(SCC[N+](C)(C)C)NC(=O)C2[C@@H](O)CCN2C(=O)C([C@H](O)CC(N)=O)NC(=O)C(C(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/C55H91N9O16S/c1-8-30(2)25-31(3)15-13-11-9-10-12-14-16-42(72)57-36-27-40(70)53(81-24-23-64(5,6)7)61-52(78)46-38(68)21-22-62(46)55(80)44(39(69)28-41(56)71)59-51(77)45(48(74)47(73)33-17-19-34(66)20-18-33)60-50(76)37-26-35(67)29-63(37)54(79)43(32(4)65)58-49(36)75/h17-20,30-32,35-40,43-48,53,65,67-70,73-74H,8-16,21-29H2,1-7H3,(H7-,56,57,58,59,60,61,66,71,72,75,76,77,78)/p+1/t30?,31?,32-,35-,36?,37?,38+,39-,40-,43?,44?,45?,46?,47+,48?,53?/m1/s1
• InChIKey: KCUPPNSKZWZOSR-REYDMGFKSA-O
• XLogP: -1.89
• TPSA: 391.05 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.45
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[(11R,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]sulfanyl]ethyl-trimethylazanium (CID 178009014) is 2-[[(11R,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]sulfanyl]ethyl-trimethylazanium.

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

The canonical SMILES for 2-[[(11R,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]sulfanyl]ethyl-trimethylazanium is CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)C(SCC[N+](C)(C)C)NC(=O)C2[C@@H](O)CCN2C(=O)C([C@H](O)CC(N)=O)NC(=O)C(C(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 2-[[(11R,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]sulfanyl]ethyl-trimethylazanium?

The InChIKey is KCUPPNSKZWZOSR-REYDMGFKSA-O. The full InChI is InChI=1S/C55H91N9O16S/c1-8-30(2)25-31(3)15-13-11-9-10-12-14-16-42(72)57-36-27-40(70)53(81-24-23-64(5,6)7)61-52(78)46-38(68)21-22-62(46)55(80)44(39(69)28-41(56)71)59-51(77)45(48(74)47(73)33-17-19-34(66)20-18-33)60-50(76)37-26-35(67)29-63(37)54(79)43(32(4)65)58-49(36)75/h17-20,30-32,35-40,43-48,53,65,67-70,73-74H,8-16,21-29H2,1-7H3,(H7-,56,57,58,59,60,61,66,71,72,75,76,77,78)/p+1/t30?,31?,32-,35-,36?,37?,38+,39-,40-,43?,44?,45?,46?,47+,48?,53?/m1/s1.

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

2-[[(11R,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]sulfanyl]ethyl-trimethylazanium has a molecular weight of 1167.45 g/mol, XLogP of -1.89, 24 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(11R,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]sulfanyl]ethyl-trimethylazanium is sourced from PubChem (CID 178009014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).