[(1S,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-oxo-4-(1-phenylethylamino)butanoate

C27H37NO7 — CID 44713105

IUPAC[(1S,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-oxo-4-(1-phenylethylamino)butanoate
SMILESCC(NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)C24OO3)c1ccccc1
InChIInChI=1S/C27H37NO7/c1-16-10-11-21-17(2)24(32-25-27(21)20(16)14-15-26(4,33-25)34-35-27)31-23(30)13-12-22(29)28-18(3)19-8-6-5-7-9-19/h5-9,16-18,20-21,24-25H,10-15H2,1-4H3,(H,28,29)/t16-,17-,18?,20+,21?,24-,25-,26+,27?/m1/s1
InChIKeyALHVKKXRLZRWRF-UKHDSBAHSA-N
MW487.59 g/mol
LogP4.40
Rot. Bonds6

About [(1S,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-oxo-4-(1-phenylethylamino)butanoate

[(1S,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-oxo-4-(1-phenylethylamino)butanoate (PubChem CID 44713105) has the molecular formula C27H37NO7 and a molecular weight of 487.59 g/mol. Its IUPAC name is [(1S,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-oxo-4-(1-phenylethylamino)butanoate.

Molecular Properties

Compound Name[(1S,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-oxo-4-(1-phenylethylamino)butanoate
PubChem CID44713105
Molecular FormulaC27H37NO7
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC Name[(1S,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-oxo-4-(1-phenylethylamino)butanoate
SMILESCC(NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)C24OO3)c1ccccc1
InChIInChI=1S/C27H37NO7/c1-16-10-11-21-17(2)24(32-25-27(21)20(16)14-15-26(4,33-25)34-35-27)31-23(30)13-12-22(29)28-18(3)19-8-6-5-7-9-19/h5-9,16-18,20-21,24-25H,10-15H2,1-4H3,(H,28,29)/t16-,17-,18?,20+,21?,24-,25-,26+,27?/m1/s1
InChIKeyALHVKKXRLZRWRF-UKHDSBAHSA-N
XLogP4.40
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,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-oxo-4-(1-phenylethylamino)butanoate with MolForge

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Related Compounds

[(1R,4S,5S,8R,9R,10S,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
CID 162938095
[(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] 4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
CID 125113389
(2S,3S)-3-hydroxy-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]amino]-3-phenylpropanoic acid
CID 95373999
[(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
(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-oxo-4-(2-phenylethylamino)butanoate
CID 4834155
(2R)-4-methyl-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]amino]pentanoic acid
CID 95373394
(2R,3S)-3-methyl-2-[[4-oxo-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]butanoyl]amino]pentanoic acid
CID 100874092
(2S)-3-hydroxy-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid
CID 95796315
(2R)-3-hydroxy-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]amino]propanoic acid
CID 95372184
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
[(1S,4R,5R,8R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoate
CID 99934271
(2S)-4-amino-4-oxo-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]amino]butanoic acid
CID 95374300

Frequently Asked Questions

What is the IUPAC name of [(1S,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-oxo-4-(1-phenylethylamino)butanoate?
The IUPAC name of [(1S,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-oxo-4-(1-phenylethylamino)butanoate (CID 44713105) is [(1S,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-oxo-4-(1-phenylethylamino)butanoate.
What is the SMILES notation for [(1S,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-oxo-4-(1-phenylethylamino)butanoate?
The canonical SMILES for [(1S,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-oxo-4-(1-phenylethylamino)butanoate is CC(NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)C24OO3)c1ccccc1.
What is the InChIKey of [(1S,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-oxo-4-(1-phenylethylamino)butanoate?
The InChIKey is ALHVKKXRLZRWRF-UKHDSBAHSA-N. The full InChI is InChI=1S/C27H37NO7/c1-16-10-11-21-17(2)24(32-25-27(21)20(16)14-15-26(4,33-25)34-35-27)31-23(30)13-12-22(29)28-18(3)19-8-6-5-7-9-19/h5-9,16-18,20-21,24-25H,10-15H2,1-4H3,(H,28,29)/t16-,17-,18?,20+,21?,24-,25-,26+,27?/m1/s1.
What are the key properties of [(1S,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-oxo-4-(1-phenylethylamino)butanoate?
[(1S,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-oxo-4-(1-phenylethylamino)butanoate has a molecular weight of 487.59 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,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-oxo-4-(1-phenylethylamino)butanoate is sourced from PubChem (CID 44713105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).