[4-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[3-(dimethylamino)propylamino]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-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-6-yl]-2-hydroxyethyl]phenyl]boronic acid

C55H93BN10O16 — CID 178009006

About [4-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[3-(dimethylamino)propylamino]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-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-6-yl]-2-hydroxyethyl]phenyl]boronic acid

[4-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[3-(dimethylamino)propylamino]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-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-6-yl]-2-hydroxyethyl]phenyl]boronic acid (PubChem CID 178009006) has the molecular formula C55H93BN10O16 and a molecular weight of 1161.21 g/mol. Its IUPAC name is [4-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[3-(dimethylamino)propylamino]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-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-6-yl]-2-hydroxyethyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[3-(dimethylamino)propylamino]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-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-6-yl]-2-hydroxyethyl]phenyl]boronic acid
• PubChem CID: 178009006
• Molecular Formula: C55H93BN10O16
• Molecular Weight: 1161.21 g/mol
• Exact Mass: 1160.69
• IUPAC Name: [4-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[3-(dimethylamino)propylamino]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-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-6-yl]-2-hydroxyethyl]phenyl]boronic acid
• SMILES: CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)C(NCCCN(C)C)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)Cc2ccc(B(O)O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C55H93BN10O16/c1-7-31(2)25-32(3)15-12-10-8-9-11-13-16-44(74)59-37-28-42(72)49(58-22-14-23-64(5)6)63-53(78)48-39(69)21-24-65(48)55(80)47(41(71)29-43(57)73)62-52(77)46(40(70)26-34-17-19-35(20-18-34)56(81)82)61-51(76)38-27-36(68)30-66(38)54(79)45(33(4)67)60-50(37)75/h17-20,31-33,36-42,45-49,58,67-72,81-82H,7-16,21-30H2,1-6H3,(H2,57,73)(H,59,74)(H,60,75)(H,61,76)(H,62,77)(H,63,78)/t31-,32+,33+,36+,37-,38-,39-,40+,41+,42+,45-,46-,47-,48-,49?/m0/s1
• InChIKey: LEYALBSYKPOQCW-FRRLPDBASA-N
• XLogP: -4.31
• TPSA: 406.32 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.21
LogP ≤ 5	-4.31
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[3-(dimethylamino)propylamino]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-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-6-yl]-2-hydroxyethyl]phenyl]boronic acid?

The IUPAC name of [4-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[3-(dimethylamino)propylamino]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-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-6-yl]-2-hydroxyethyl]phenyl]boronic acid (CID 178009006) is [4-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[3-(dimethylamino)propylamino]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-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-6-yl]-2-hydroxyethyl]phenyl]boronic acid.

What is the SMILES notation for [4-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[3-(dimethylamino)propylamino]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-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-6-yl]-2-hydroxyethyl]phenyl]boronic acid?

The canonical SMILES for [4-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[3-(dimethylamino)propylamino]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-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-6-yl]-2-hydroxyethyl]phenyl]boronic acid is CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)C(NCCCN(C)C)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)Cc2ccc(B(O)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 [4-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[3-(dimethylamino)propylamino]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-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-6-yl]-2-hydroxyethyl]phenyl]boronic acid?

The InChIKey is LEYALBSYKPOQCW-FRRLPDBASA-N. The full InChI is InChI=1S/C55H93BN10O16/c1-7-31(2)25-32(3)15-12-10-8-9-11-13-16-44(74)59-37-28-42(72)49(58-22-14-23-64(5)6)63-53(78)48-39(69)21-24-65(48)55(80)47(41(71)29-43(57)73)62-52(77)46(40(70)26-34-17-19-35(20-18-34)56(81)82)61-51(76)38-27-36(68)30-66(38)54(79)45(33(4)67)60-50(37)75/h17-20,31-33,36-42,45-49,58,67-72,81-82H,7-16,21-30H2,1-6H3,(H2,57,73)(H,59,74)(H,60,75)(H,61,76)(H,62,77)(H,63,78)/t31-,32+,33+,36+,37-,38-,39-,40+,41+,42+,45-,46-,47-,48-,49?/m0/s1.

What are the key properties of [4-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[3-(dimethylamino)propylamino]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-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-6-yl]-2-hydroxyethyl]phenyl]boronic acid?

[4-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[3-(dimethylamino)propylamino]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-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-6-yl]-2-hydroxyethyl]phenyl]boronic acid has a molecular weight of 1161.21 g/mol, XLogP of -4.31, 26 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[3-(dimethylamino)propylamino]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-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-6-yl]-2-hydroxyethyl]phenyl]boronic acid is sourced from PubChem (CID 178009006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).