N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-[(2-aminoethylamino)methyl]-3-[(1R)-3-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

C53H90N10O15 — CID 163608169

About N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-[(2-aminoethylamino)methyl]-3-[(1R)-3-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,18S,20R,21R,24S,25S)-21-[(2-aminoethylamino)methyl]-3-[(1R)-3-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 163608169) has the molecular formula C53H90N10O15 and a molecular weight of 1107.36 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-[(2-aminoethylamino)methyl]-3-[(1R)-3-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,18S,20R,21R,24S,25S)-21-[(2-aminoethylamino)methyl]-3-[(1R)-3-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: 163608169
• Molecular Formula: C53H90N10O15
• Molecular Weight: 1107.36 g/mol
• Exact Mass: 1106.66
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-[(2-aminoethylamino)methyl]-3-[(1R)-3-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](CNCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)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/C53H90N10O15/c1-5-29(2)24-30(3)12-10-8-6-7-9-11-13-41(70)57-35-26-40(69)36(27-56-22-21-55)58-51(76)45-39(68)19-23-62(45)53(78)43(38(67)18-20-54)60-50(75)44(47(72)46(71)32-14-16-33(65)17-15-32)61-49(74)37-25-34(66)28-63(37)52(77)42(31(4)64)59-48(35)73/h14-17,29-31,34-40,42-47,56,64-69,71-72H,5-13,18-28,54-55H2,1-4H3,(H,57,70)(H,58,76)(H,59,73)(H,60,75)(H,61,74)/t29?,30?,31-,34-,35+,36-,37+,38-,39+,40-,42+,43+,44+,45+,46+,47+/m1/s1
• InChIKey: HDPAQNOOECQBEO-UIJIARNDSA-N
• XLogP: -3.27
• TPSA: 412.03 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.36
LogP ≤ 5	-3.27
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-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-[(2-aminoethylamino)methyl]-3-[(1R)-3-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,18S,20R,21R,24S,25S)-21-[(2-aminoethylamino)methyl]-3-[(1R)-3-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 163608169) is N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-[(2-aminoethylamino)methyl]-3-[(1R)-3-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,18S,20R,21R,24S,25S)-21-[(2-aminoethylamino)methyl]-3-[(1R)-3-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,18S,20R,21R,24S,25S)-21-[(2-aminoethylamino)methyl]-3-[(1R)-3-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](CNCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)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,18S,20R,21R,24S,25S)-21-[(2-aminoethylamino)methyl]-3-[(1R)-3-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 HDPAQNOOECQBEO-UIJIARNDSA-N. The full InChI is InChI=1S/C53H90N10O15/c1-5-29(2)24-30(3)12-10-8-6-7-9-11-13-41(70)57-35-26-40(69)36(27-56-22-21-55)58-51(76)45-39(68)19-23-62(45)53(78)43(38(67)18-20-54)60-50(75)44(47(72)46(71)32-14-16-33(65)17-15-32)61-49(74)37-25-34(66)28-63(37)52(77)42(31(4)64)59-48(35)73/h14-17,29-31,34-40,42-47,56,64-69,71-72H,5-13,18-28,54-55H2,1-4H3,(H,57,70)(H,58,76)(H,59,73)(H,60,75)(H,61,74)/t29?,30?,31-,34-,35+,36-,37+,38-,39+,40-,42+,43+,44+,45+,46+,47+/m1/s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-[(2-aminoethylamino)methyl]-3-[(1R)-3-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,18S,20R,21R,24S,25S)-21-[(2-aminoethylamino)methyl]-3-[(1R)-3-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 1107.36 g/mol, XLogP of -3.27, 24 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-[(2-aminoethylamino)methyl]-3-[(1R)-3-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 163608169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).