3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]propanamide

C51H78N4O16 — CID 135213651

IUPAC3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]propanamide
SMILESC=C1C[C@@H]2CC[C@@]34C[C@H]5OC6[C@@H](O[C@H]7CC[C@H](CC(=O)C[C@@H]8[C@@H](OC)[C@@H](C[C@H](O)CNC(=O)CCOCCOCCOCCOCCN=[N+]=[N-])O[C@H]8C[C@H]8O[C@@H](CC[C@@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4
InChIInChI=1S/C51H78N4O16/c1-29-21-34-5-7-38-30(2)22-36(64-38)9-11-51-27-43-47(70-51)48-49(69-43)50(71-51)46-39(68-48)8-6-35(66-46)23-32(56)24-37-41(26-40(65-34)31(29)3)67-42(45(37)59-4)25-33(57)28-53-44(58)10-13-60-15-17-62-19-20-63-18-16-61-14-12-54-55-52/h29,33-43,45-50,57H,2-3,5-28H2,1,4H3,(H,53,58)/t29-,33+,34+,35-,36+,37+,38+,39+,40-,41+,42-,43-,45-,46+,47+,48+,49?,50+,51+/m1/s1
InChIKeyPFBKYEKYIMKYRY-KYNLVNEFSA-N
MW1003.20 g/mol
LogP4.36
Rot. Bonds20

About 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]propanamide

3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]propanamide (PubChem CID 135213651) has the molecular formula C51H78N4O16 and a molecular weight of 1003.20 g/mol. Its IUPAC name is 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]propanamide.

Molecular Properties

Compound Name3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]propanamide
PubChem CID135213651
Molecular FormulaC51H78N4O16
Molecular Weight1003.20 g/mol
Exact Mass1002.54
IUPAC Name3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]propanamide
SMILESC=C1C[C@@H]2CC[C@@]34C[C@H]5OC6[C@@H](O[C@H]7CC[C@H](CC(=O)C[C@@H]8[C@@H](OC)[C@@H](C[C@H](O)CNC(=O)CCOCCOCCOCCOCCN=[N+]=[N-])O[C@H]8C[C@H]8O[C@@H](CC[C@@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4
InChIInChI=1S/C51H78N4O16/c1-29-21-34-5-7-38-30(2)22-36(64-38)9-11-51-27-43-47(70-51)48-49(69-43)50(71-51)46-39(68-48)8-6-35(66-46)23-32(56)24-37-41(26-40(65-34)31(29)3)67-42(45(37)59-4)25-33(57)28-53-44(58)10-13-60-15-17-62-19-20-63-18-16-61-14-12-54-55-52/h29,33-43,45-50,57H,2-3,5-28H2,1,4H3,(H,53,58)/t29-,33+,34+,35-,36+,37+,38+,39+,40-,41+,42-,43-,45-,46+,47+,48+,49?,50+,51+/m1/s1
InChIKeyPFBKYEKYIMKYRY-KYNLVNEFSA-N
XLogP4.36
TPSA235.15 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.20
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]propanamide?
The IUPAC name of 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]propanamide (CID 135213651) is 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]propanamide.
What is the SMILES notation for 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]propanamide?
The canonical SMILES for 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]propanamide is C=C1C[C@@H]2CC[C@@]34C[C@H]5OC6[C@@H](O[C@H]7CC[C@H](CC(=O)C[C@@H]8[C@@H](OC)[C@@H](C[C@H](O)CNC(=O)CCOCCOCCOCCOCCN=[N+]=[N-])O[C@H]8C[C@H]8O[C@@H](CC[C@@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4.
What is the InChIKey of 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]propanamide?
The InChIKey is PFBKYEKYIMKYRY-KYNLVNEFSA-N. The full InChI is InChI=1S/C51H78N4O16/c1-29-21-34-5-7-38-30(2)22-36(64-38)9-11-51-27-43-47(70-51)48-49(69-43)50(71-51)46-39(68-48)8-6-35(66-46)23-32(56)24-37-41(26-40(65-34)31(29)3)67-42(45(37)59-4)25-33(57)28-53-44(58)10-13-60-15-17-62-19-20-63-18-16-61-14-12-54-55-52/h29,33-43,45-50,57H,2-3,5-28H2,1,4H3,(H,53,58)/t29-,33+,34+,35-,36+,37+,38+,39+,40-,41+,42-,43-,45-,46+,47+,48+,49?,50+,51+/m1/s1.
What are the key properties of 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]propanamide?
3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]propanamide has a molecular weight of 1003.20 g/mol, XLogP of 4.36, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]propanamide is sourced from PubChem (CID 135213651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).