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

C52H89N11O14 — CID 135798019

About N-[(3S,6S,9S,11R,15S,18R,20S,21S,24S,25S)-20-amino-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-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,21S,24S,25S)-20-amino-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-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 135798019) has the molecular formula C52H89N11O14 and a molecular weight of 1092.35 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18R,20S,21S,24S,25S)-20-amino-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-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,21S,24S,25S)-20-amino-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-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: 135798019
• Molecular Formula: C52H89N11O14
• Molecular Weight: 1092.35 g/mol
• Exact Mass: 1091.66
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18R,20S,21S,24S,25S)-20-amino-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-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](N)[C@@H](NCCN)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/C52H89N11O14/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)57-35-26-34(55)46(56-22-21-54)61-50(75)43-38(68)19-23-62(43)52(77)41(37(67)18-20-53)59-49(74)42(45(71)44(70)31-14-16-32(65)17-15-31)60-48(73)36-25-33(66)27-63(36)51(76)40(30(4)64)58-47(35)72/h14-17,28-30,33-38,40-46,56,64-68,70-71H,5-13,18-27,53-55H2,1-4H3,(H,57,69)(H,58,72)(H,59,74)(H,60,73)(H,61,75)/t28?,29?,30-,33-,34+,35-,36+,37-,38+,40+,41+,42+,43+,44+,45+,46+/m1/s1
• InChIKey: FPTJAQDVXUODJP-HKSOGXFJSA-N
• XLogP: -3.35
• TPSA: 417.82 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.35
LogP ≤ 5	-3.35
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,18R,20S,21S,24S,25S)-20-amino-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-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,21S,24S,25S)-20-amino-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-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 135798019) is N-[(3S,6S,9S,11R,15S,18R,20S,21S,24S,25S)-20-amino-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-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,21S,24S,25S)-20-amino-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-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,21S,24S,25S)-20-amino-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-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](N)[C@@H](NCCN)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,18R,20S,21S,24S,25S)-20-amino-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-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 FPTJAQDVXUODJP-HKSOGXFJSA-N. The full InChI is InChI=1S/C52H89N11O14/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)57-35-26-34(55)46(56-22-21-54)61-50(75)43-38(68)19-23-62(43)52(77)41(37(67)18-20-53)59-49(74)42(45(71)44(70)31-14-16-32(65)17-15-31)60-48(73)36-25-33(66)27-63(36)51(76)40(30(4)64)58-47(35)72/h14-17,28-30,33-38,40-46,56,64-68,70-71H,5-13,18-27,53-55H2,1-4H3,(H,57,69)(H,58,72)(H,59,74)(H,60,73)(H,61,75)/t28?,29?,30-,33-,34+,35-,36+,37-,38+,40+,41+,42+,43+,44+,45+,46+/m1/s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,18R,20S,21S,24S,25S)-20-amino-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-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,21S,24S,25S)-20-amino-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-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 1092.35 g/mol, XLogP of -3.35, 23 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,18R,20S,21S,24S,25S)-20-amino-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-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 135798019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).