[4-[2-[(11R,18S,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-(2-hydroxyethylamino)-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

C52H86BN9O17 — CID 178008991

IUPAC[4-[2-[(11R,18S,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-(2-hydroxyethylamino)-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
SMILESCCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)C(NCCO)NC(=O)C2[C@@H](O)CCN2C(=O)C([C@H](O)CC(N)=O)NC(=O)C(C(O)Cc2ccc(B(O)O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)C([C@@H](C)O)NC1=O
InChIInChI=1S/C52H86BN9O17/c1-5-28(2)22-29(3)12-10-8-6-7-9-11-13-41(71)56-34-25-39(69)46(55-19-21-63)60-50(75)45-36(66)18-20-61(45)52(77)44(38(68)26-40(54)70)59-49(74)43(37(67)23-31-14-16-32(17-15-31)53(78)79)58-48(73)35-24-33(65)27-62(35)51(76)42(30(4)64)57-47(34)72/h14-17,28-30,33-39,42-46,55,63-69,78-79H,5-13,18-27H2,1-4H3,(H2,54,70)(H,56,71)(H,57,72)(H,58,73)(H,59,74)(H,60,75)/t28?,29?,30-,33-,34+,35?,36+,37?,38-,39-,42?,43?,44?,45?,46?/m1/s1
InChIKeyQSTIPQQIIWFCLT-HVJCPITNSA-N
MW1120.12 g/mol
LogP-5.27
Rot. Bonds24

About [4-[2-[(11R,18S,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-(2-hydroxyethylamino)-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-[2-[(11R,18S,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-(2-hydroxyethylamino)-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 178008991) has the molecular formula C52H86BN9O17 and a molecular weight of 1120.12 g/mol. Its IUPAC name is [4-[2-[(11R,18S,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-(2-hydroxyethylamino)-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-[2-[(11R,18S,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-(2-hydroxyethylamino)-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 CID178008991
Molecular FormulaC52H86BN9O17
Molecular Weight1120.12 g/mol
Exact Mass1119.62
IUPAC Name[4-[2-[(11R,18S,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-(2-hydroxyethylamino)-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
SMILESCCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)C(NCCO)NC(=O)C2[C@@H](O)CCN2C(=O)C([C@H](O)CC(N)=O)NC(=O)C(C(O)Cc2ccc(B(O)O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)C([C@@H](C)O)NC1=O
InChIInChI=1S/C52H86BN9O17/c1-5-28(2)22-29(3)12-10-8-6-7-9-11-13-41(71)56-34-25-39(69)46(55-19-21-63)60-50(75)45-36(66)18-20-61(45)52(77)44(38(68)26-40(54)70)59-49(74)43(37(67)23-31-14-16-32(17-15-31)53(78)79)58-48(73)35-24-33(65)27-62(35)51(76)42(30(4)64)57-47(34)72/h14-17,28-30,33-39,42-46,55,63-69,78-79H,5-13,18-27H2,1-4H3,(H2,54,70)(H,56,71)(H,57,72)(H,58,73)(H,59,74)(H,60,75)/t28?,29?,30-,33-,34+,35?,36+,37?,38-,39-,42?,43?,44?,45?,46?/m1/s1
InChIKeyQSTIPQQIIWFCLT-HVJCPITNSA-N
XLogP-5.27
TPSA423.31 Ų
H-Bond Donors16
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.12
LogP ≤ 5-5.27
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [4-[2-[(11R,18S,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-(2-hydroxyethylamino)-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 with MolForge

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Related Compounds

[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
(10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-21-[(3-phenylpropylamino)methyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
CID 178009004
(10R,12S)-N-[(11R,18S,20R,21R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-21-[[[2-(dimethylamino)acetyl]amino]methyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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 178009028
N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-1,3-dihydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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 3009706
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-acetamido-1-hydroxypropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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 3009714
(10S,12R)-N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R,2R)-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 138107010
N-[(3S,6S,9S,11R,15S,18S,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,21,25-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 101122291
N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-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;methane
CID 161094676
(10S,12R)-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-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 163001236
acetic acid;(10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2R)-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 175674299
N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-acetamidoethylamino)-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 147987510
N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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 3009702

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(11R,18S,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-(2-hydroxyethylamino)-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-[2-[(11R,18S,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-(2-hydroxyethylamino)-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 178008991) is [4-[2-[(11R,18S,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-(2-hydroxyethylamino)-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-[2-[(11R,18S,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-(2-hydroxyethylamino)-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-[2-[(11R,18S,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-(2-hydroxyethylamino)-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 CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)C(NCCO)NC(=O)C2[C@@H](O)CCN2C(=O)C([C@H](O)CC(N)=O)NC(=O)C(C(O)Cc2ccc(B(O)O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)C([C@@H](C)O)NC1=O.
What is the InChIKey of [4-[2-[(11R,18S,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-(2-hydroxyethylamino)-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 QSTIPQQIIWFCLT-HVJCPITNSA-N. The full InChI is InChI=1S/C52H86BN9O17/c1-5-28(2)22-29(3)12-10-8-6-7-9-11-13-41(71)56-34-25-39(69)46(55-19-21-63)60-50(75)45-36(66)18-20-61(45)52(77)44(38(68)26-40(54)70)59-49(74)43(37(67)23-31-14-16-32(17-15-31)53(78)79)58-48(73)35-24-33(65)27-62(35)51(76)42(30(4)64)57-47(34)72/h14-17,28-30,33-39,42-46,55,63-69,78-79H,5-13,18-27H2,1-4H3,(H2,54,70)(H,56,71)(H,57,72)(H,58,73)(H,59,74)(H,60,75)/t28?,29?,30-,33-,34+,35?,36+,37?,38-,39-,42?,43?,44?,45?,46?/m1/s1.
What are the key properties of [4-[2-[(11R,18S,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-(2-hydroxyethylamino)-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-[2-[(11R,18S,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-(2-hydroxyethylamino)-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 1120.12 g/mol, XLogP of -5.27, 24 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(11R,18S,20R,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-21-(2-hydroxyethylamino)-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 178008991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).