N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-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

C52H85N9O17 — CID 11967958

About N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-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-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-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 11967958) has the molecular formula C52H85N9O17 and a molecular weight of 1108.30 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-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-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-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: 11967958
• Molecular Formula: C52H85N9O17
• Molecular Weight: 1108.30 g/mol
• Exact Mass: 1107.61
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-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](OCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@H](C)O)NC1=O
• InChI: InChI=1S/C52H85N9O17/c1-5-27(2)22-28(3)12-10-8-6-7-9-11-13-39(69)55-33-24-37(67)50(78-21-19-53)59-49(75)43-35(65)18-20-60(43)52(77)41(36(66)25-38(54)68)57-48(74)42(45(71)44(70)30-14-16-31(63)17-15-30)58-47(73)34-23-32(64)26-61(34)51(76)40(29(4)62)56-46(33)72/h14-17,27-29,32-37,40-45,50,62-67,70-71H,5-13,18-26,53H2,1-4H3,(H2,54,68)(H,55,69)(H,56,72)(H,57,74)(H,58,73)(H,59,75)/t27?,28?,29-,32+,33+,34-,35-,36-,37+,40-,41-,42-,43-,44-,45-,50+/m0/s1
• InChIKey: GEJINPNVLFURRC-VRCKAWCWSA-N
• XLogP: -3.36
• TPSA: 426.30 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.30
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	15
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-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-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-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-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 11967958) is N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-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-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-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-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-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](OCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@H](C)O)NC1=O.

What is the InChIKey of N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-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 GEJINPNVLFURRC-VRCKAWCWSA-N. The full InChI is InChI=1S/C52H85N9O17/c1-5-27(2)22-28(3)12-10-8-6-7-9-11-13-39(69)55-33-24-37(67)50(78-21-19-53)59-49(75)43-35(65)18-20-60(43)52(77)41(36(66)25-38(54)68)57-48(74)42(45(71)44(70)30-14-16-31(63)17-15-30)58-47(73)34-23-32(64)26-61(34)51(76)40(29(4)62)56-46(33)72/h14-17,27-29,32-37,40-45,50,62-67,70-71H,5-13,18-26,53H2,1-4H3,(H2,54,68)(H,55,69)(H,56,72)(H,57,74)(H,58,73)(H,59,75)/t27?,28?,29-,32+,33+,34-,35-,36-,37+,40-,41-,42-,43-,44-,45-,50+/m0/s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-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-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-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 1108.30 g/mol, XLogP of -3.36, 23 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-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 11967958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).