(2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide

C48H76N10O18 — CID 162957794

IUPAC(2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide
SMILESCCCCCCCCCCCC[C@H](O)CC[C@H]1CC(=O)NCC(=O)N[C@H](CO)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)c2ccc(O)cc2)C(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)N1
InChIInChI=1S/C48H76N10O18/c1-2-3-4-5-6-7-8-9-10-11-12-27(61)18-15-26-19-33(64)51-21-34(65)53-31(24-60)48(76)58-22-29(63)20-32(58)44(72)54-30(23-59)43(71)55-35(38(66)25-13-16-28(62)17-14-25)46(74)57-37(40(68)42(50)70)47(75)56-36(45(73)52-26)39(67)41(49)69/h13-14,16-17,26-27,29-32,35-40,59-63,66-68H,2-12,15,18-24H2,1H3,(H2,49,69)(H2,50,70)(H,51,64)(H,52,73)(H,53,65)(H,54,72)(H,55,71)(H,56,75)(H,57,74)/t26-,27-,29-,30-,31+,32-,35+,36+,37+,38+,39+,40+/m0/s1
InChIKeyIDDRLYONDGIWOT-RRZHLXENSA-N
MW1081.19 g/mol
LogP-6.05
Rot. Bonds22

About (2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide

(2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide (PubChem CID 162957794) has the molecular formula C48H76N10O18 and a molecular weight of 1081.19 g/mol. Its IUPAC name is (2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide.

Molecular Properties

Compound Name(2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide
PubChem CID162957794
Molecular FormulaC48H76N10O18
Molecular Weight1081.19 g/mol
Exact Mass1080.53
IUPAC Name(2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide
SMILESCCCCCCCCCCCC[C@H](O)CC[C@H]1CC(=O)NCC(=O)N[C@H](CO)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)c2ccc(O)cc2)C(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)N1
InChIInChI=1S/C48H76N10O18/c1-2-3-4-5-6-7-8-9-10-11-12-27(61)18-15-26-19-33(64)51-21-34(65)53-31(24-60)48(76)58-22-29(63)20-32(58)44(72)54-30(23-59)43(71)55-35(38(66)25-13-16-28(62)17-14-25)46(74)57-37(40(68)42(50)70)47(75)56-36(45(73)52-26)39(67)41(49)69/h13-14,16-17,26-27,29-32,35-40,59-63,66-68H,2-12,15,18-24H2,1H3,(H2,49,69)(H2,50,70)(H,51,64)(H,52,73)(H,53,65)(H,54,72)(H,55,71)(H,56,75)(H,57,74)/t26-,27-,29-,30-,31+,32-,35+,36+,37+,38+,39+,40+/m0/s1
InChIKeyIDDRLYONDGIWOT-RRZHLXENSA-N
XLogP-6.05
TPSA472.03 Ų
H-Bond Donors17
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.19
LogP ≤ 5-6.05
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide with MolForge

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Related Compounds

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CID 71460075
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CID 139586103
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CID 11073170
3-[(3S,6S,9S,12R,15R,18R,22R,25R)-6,12,18-tris(2-amino-2-oxoethyl)-9-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-22-(10-methylundecyl)-2,5,8,11,14,17,20,24-octaoxo-1,4,7,10,13,16,19,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
CID 102055038
2-[(3S,6S,9S,12S,16R,19S,22S,25S)-6,22-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-[(11S)-11-methyltridecyl]-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-12-yl]acetic acid
CID 162967018
3-[(4R,10R,13S,16S,19S,25R)-7,13,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4-octyl-2,6,9,12,15,18,21,24-octaoxo-1,5,8,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-16-yl]propanamide
CID 177396985
2-[(3S,6S,9S,12S,19S,22S,25S)-6,22-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(11-methyldodecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-12-yl]acetic acid
CID 139584954
(2,5-dioxopyrrolidin-1-yl) 3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoate
CID 174180973
3-[(3S,6S,9R,15S,18S,21S,23S)-18-benzyl-6-[(2S)-butan-2-yl]-3-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-23-methyl-2,5,8,11,14,20-hexaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracos-16-en-9-yl]propanamide
CID 10509499
2-[(1S,4R,8R,10R,13R,16R,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
CID 124929198
3-[(3S)-15-(2-amino-2-oxoethyl)-21-(carboxymethyl)-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoic acid
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CID 163053088

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide?
The IUPAC name of (2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide (CID 162957794) is (2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide.
What is the SMILES notation for (2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide?
The canonical SMILES for (2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide is CCCCCCCCCCCC[C@H](O)CC[C@H]1CC(=O)NCC(=O)N[C@H](CO)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)c2ccc(O)cc2)C(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)N1.
What is the InChIKey of (2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide?
The InChIKey is IDDRLYONDGIWOT-RRZHLXENSA-N. The full InChI is InChI=1S/C48H76N10O18/c1-2-3-4-5-6-7-8-9-10-11-12-27(61)18-15-26-19-33(64)51-21-34(65)53-31(24-60)48(76)58-22-29(63)20-32(58)44(72)54-30(23-59)43(71)55-35(38(66)25-13-16-28(62)17-14-25)46(74)57-37(40(68)42(50)70)47(75)56-36(45(73)52-26)39(67)41(49)69/h13-14,16-17,26-27,29-32,35-40,59-63,66-68H,2-12,15,18-24H2,1H3,(H2,49,69)(H2,50,70)(H,51,64)(H,52,73)(H,53,65)(H,54,72)(H,55,71)(H,56,75)(H,57,74)/t26-,27-,29-,30-,31+,32-,35+,36+,37+,38+,39+,40+/m0/s1.
What are the key properties of (2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide?
(2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide has a molecular weight of 1081.19 g/mol, XLogP of -6.05, 22 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,10S,13R,16R,19R,22S,25S,27S)-16-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-27-hydroxy-19-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-[(3S)-3-hydroxypentadecyl]-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide is sourced from PubChem (CID 162957794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).