ethyl 2-[[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]acetate

C26H35NO8 — CID 73355806

IUPACethyl 2-[[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccc(O[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1
InChIInChI=1S/C26H35NO8/c1-5-30-21(28)14-27-22(29)17-7-9-18(10-8-17)31-23-16(3)20-11-6-15(2)19-12-13-25(4)33-24(32-23)26(19,20)35-34-25/h7-10,15-16,19-20,23-24H,5-6,11-14H2,1-4H3,(H,27,29)/t15-,16-,19+,20+,23+,24-,25+,26-/m1/s1
InChIKeyJYBVSTQUFRPJRY-XFBYTGLDSA-N
MW489.57 g/mol
LogP3.57
Rot. Bonds6

About ethyl 2-[[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]acetate

ethyl 2-[[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]acetate (PubChem CID 73355806) has the molecular formula C26H35NO8 and a molecular weight of 489.57 g/mol. Its IUPAC name is ethyl 2-[[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]acetate
PubChem CID73355806
Molecular FormulaC26H35NO8
Molecular Weight489.57 g/mol
Exact Mass489.24
IUPAC Nameethyl 2-[[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccc(O[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1
InChIInChI=1S/C26H35NO8/c1-5-30-21(28)14-27-22(29)17-7-9-18(10-8-17)31-23-16(3)20-11-6-15(2)19-12-13-25(4)33-24(32-23)26(19,20)35-34-25/h7-10,15-16,19-20,23-24H,5-6,11-14H2,1-4H3,(H,27,29)/t15-,16-,19+,20+,23+,24-,25+,26-/m1/s1
InChIKeyJYBVSTQUFRPJRY-XFBYTGLDSA-N
XLogP3.57
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]acetate with MolForge

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CID 53390287

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]acetate (CID 73355806) is ethyl 2-[[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]acetate is CCOC(=O)CNC(=O)c1ccc(O[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1.
What is the InChIKey of ethyl 2-[[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]acetate?
The InChIKey is JYBVSTQUFRPJRY-XFBYTGLDSA-N. The full InChI is InChI=1S/C26H35NO8/c1-5-30-21(28)14-27-22(29)17-7-9-18(10-8-17)31-23-16(3)20-11-6-15(2)19-12-13-25(4)33-24(32-23)26(19,20)35-34-25/h7-10,15-16,19-20,23-24H,5-6,11-14H2,1-4H3,(H,27,29)/t15-,16-,19+,20+,23+,24-,25+,26-/m1/s1.
What are the key properties of ethyl 2-[[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]acetate?
ethyl 2-[[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]acetate has a molecular weight of 489.57 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]acetate is sourced from PubChem (CID 73355806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).