N-[(3S,6S,9S,11R,15S,18R,20S,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2,5-diaminopentanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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-18-yl]-10,12-dimethyltetradecanamide

C57H97N11O17 — CID 15967829

About N-[(3S,6S,9S,11R,15S,18R,20S,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2,5-diaminopentanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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-18-yl]-10,12-dimethyltetradecanamide

N-[(3S,6S,9S,11R,15S,18R,20S,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2,5-diaminopentanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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-18-yl]-10,12-dimethyltetradecanamide (PubChem CID 15967829) has the molecular formula C57H97N11O17 and a molecular weight of 1208.46 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18R,20S,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2,5-diaminopentanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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-18-yl]-10,12-dimethyltetradecanamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,18R,20S,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2,5-diaminopentanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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-18-yl]-10,12-dimethyltetradecanamide
• PubChem CID: 15967829
• Molecular Formula: C57H97N11O17
• Molecular Weight: 1208.46 g/mol
• Exact Mass: 1207.71
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18R,20S,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2,5-diaminopentanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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-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)CCNC(=O)[C@@H](N)CCCN)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/C57H97N11O17/c1-5-31(2)27-32(3)13-10-8-6-7-9-11-15-43(75)62-38-29-42(74)55(85-26-23-59)66-54(82)47-41(73)21-25-67(47)57(84)45(40(72)20-24-61-50(78)37(60)14-12-22-58)64-53(81)46(49(77)48(76)34-16-18-35(70)19-17-34)65-52(80)39-28-36(71)30-68(39)56(83)44(33(4)69)63-51(38)79/h16-19,31-33,36-42,44-49,55,69-74,76-77H,5-15,20-30,58-60H2,1-4H3,(H,61,78)(H,62,75)(H,63,79)(H,64,81)(H,65,80)(H,66,82)/t31?,32?,33-,36-,37+,38-,39+,40-,41+,42+,44+,45+,46+,47+,48+,49+,55-/m1/s1
• InChIKey: HUKUKMRDGFGJEM-YBWCMZGYSA-N
• XLogP: -3.66
• TPSA: 464.35 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.46
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

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,20S,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2,5-diaminopentanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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-18-yl]-10,12-dimethyltetradecanamide?

The IUPAC name of N-[(3S,6S,9S,11R,15S,18R,20S,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2,5-diaminopentanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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-18-yl]-10,12-dimethyltetradecanamide (CID 15967829) is N-[(3S,6S,9S,11R,15S,18R,20S,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2,5-diaminopentanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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-18-yl]-10,12-dimethyltetradecanamide.

What is the SMILES notation for N-[(3S,6S,9S,11R,15S,18R,20S,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2,5-diaminopentanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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-18-yl]-10,12-dimethyltetradecanamide?

The canonical SMILES for N-[(3S,6S,9S,11R,15S,18R,20S,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2,5-diaminopentanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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-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)CCNC(=O)[C@@H](N)CCCN)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,20S,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2,5-diaminopentanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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-18-yl]-10,12-dimethyltetradecanamide?

The InChIKey is HUKUKMRDGFGJEM-YBWCMZGYSA-N. The full InChI is InChI=1S/C57H97N11O17/c1-5-31(2)27-32(3)13-10-8-6-7-9-11-15-43(75)62-38-29-42(74)55(85-26-23-59)66-54(82)47-41(73)21-25-67(47)57(84)45(40(72)20-24-61-50(78)37(60)14-12-22-58)64-53(81)46(49(77)48(76)34-16-18-35(70)19-17-34)65-52(80)39-28-36(71)30-68(39)56(83)44(33(4)69)63-51(38)79/h16-19,31-33,36-42,44-49,55,69-74,76-77H,5-15,20-30,58-60H2,1-4H3,(H,61,78)(H,62,75)(H,63,79)(H,64,81)(H,65,80)(H,66,82)/t31?,32?,33-,36-,37+,38-,39+,40-,41+,42+,44+,45+,46+,47+,48+,49+,55-/m1/s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,18R,20S,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2,5-diaminopentanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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-18-yl]-10,12-dimethyltetradecanamide?

N-[(3S,6S,9S,11R,15S,18R,20S,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2,5-diaminopentanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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-18-yl]-10,12-dimethyltetradecanamide has a molecular weight of 1208.46 g/mol, XLogP of -3.66, 28 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,18R,20S,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-[[(2S)-2,5-diaminopentanoyl]amino]-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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-18-yl]-10,12-dimethyltetradecanamide is sourced from PubChem (CID 15967829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).