[(1R,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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate

C23H37NO9 — CID 95372701

IUPAC[(1R,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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate
SMILESCOC(CNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)OC
InChIInChI=1S/C23H37NO9/c1-13-6-7-16-14(2)20(29-18(26)9-8-17(25)24-12-19(27-4)28-5)30-21-23(16)15(13)10-11-22(3,31-21)32-33-23/h13-16,19-21H,6-12H2,1-5H3,(H,24,25)/t13-,14-,15+,16+,20-,21-,22-,23-/m1/s1
InChIKeyLSOOKZNJSRIBDY-VGWUIMAISA-N
MW471.55 g/mol
LogP2.25
Rot. Bonds8

About [(1R,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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate

[(1R,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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate (PubChem CID 95372701) has the molecular formula C23H37NO9 and a molecular weight of 471.55 g/mol. Its IUPAC name is [(1R,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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(1R,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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate
PubChem CID95372701
Molecular FormulaC23H37NO9
Molecular Weight471.55 g/mol
Exact Mass471.25
IUPAC Name[(1R,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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate
SMILESCOC(CNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)OC
InChIInChI=1S/C23H37NO9/c1-13-6-7-16-14(2)20(29-18(26)9-8-17(25)24-12-19(27-4)28-5)30-21-23(16)15(13)10-11-22(3,31-21)32-33-23/h13-16,19-21H,6-12H2,1-5H3,(H,24,25)/t13-,14-,15+,16+,20-,21-,22-,23-/m1/s1
InChIKeyLSOOKZNJSRIBDY-VGWUIMAISA-N
XLogP2.25
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(1R,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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate with MolForge

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Related Compounds

[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[2-hydroxy-3-[[4-oxo-4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate
CID 71473755
1-O-[3-[[4-oxo-4-[[(1R,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]butanoyl]amino]-2-[4-oxo-4-[[(1R,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]butanoyl]oxypropyl] 4-O-[(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] butanedioate
CID 165090756
bis[(1R,4S,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
CID 125113535
[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 126505015
4-[[4-oxo-4-[[(1R,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid
CID 100855823
[(1R,4S,5R,8S,9R,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-butan-2-yl]amino]-4-oxobutanoate
CID 98122549
4-oxo-4-[[(1R,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 163050713
4-oxo-4-[[(1S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 59111513
[(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] 4-oxopentanoate
CID 58665197
[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxopentanoate
CID 160727675
4-oxo-4-[[(5R,9R,10R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 118070375
4-oxo-4-[[(1S,5R,9R,10S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 11520210

Frequently Asked Questions

What is the IUPAC name of [(1R,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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate?
The IUPAC name of [(1R,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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate (CID 95372701) is [(1R,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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate.
What is the SMILES notation for [(1R,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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate?
The canonical SMILES for [(1R,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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate is COC(CNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)OC.
What is the InChIKey of [(1R,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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate?
The InChIKey is LSOOKZNJSRIBDY-VGWUIMAISA-N. The full InChI is InChI=1S/C23H37NO9/c1-13-6-7-16-14(2)20(29-18(26)9-8-17(25)24-12-19(27-4)28-5)30-21-23(16)15(13)10-11-22(3,31-21)32-33-23/h13-16,19-21H,6-12H2,1-5H3,(H,24,25)/t13-,14-,15+,16+,20-,21-,22-,23-/m1/s1.
What are the key properties of [(1R,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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate?
[(1R,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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate has a molecular weight of 471.55 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,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] 4-(2,2-dimethoxyethylamino)-4-oxobutanoate is sourced from PubChem (CID 95372701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).