1-(tert-butylamino)-3-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol

C22H39NO6 — CID 53354099

IUPAC1-(tert-butylamino)-3-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol
SMILESC[C@H]1[C@H](OCC(O)CNC(C)(C)C)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C22H39NO6/c1-13-7-8-17-14(2)18(25-12-15(24)11-23-20(3,4)5)26-19-22(17)16(13)9-10-21(6,27-19)28-29-22/h13-19,23-24H,7-12H2,1-6H3/t13-,14-,15?,16+,17+,18-,19-,21+,22-/m1/s1
InChIKeyQMFCNBVITHKNRJ-NHCBRVKASA-N
MW413.56 g/mol
LogP2.96
Rot. Bonds5

About 1-(tert-butylamino)-3-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol

1-(tert-butylamino)-3-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol (PubChem CID 53354099) has the molecular formula C22H39NO6 and a molecular weight of 413.56 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol
PubChem CID53354099
Molecular FormulaC22H39NO6
Molecular Weight413.56 g/mol
Exact Mass413.28
IUPAC Name1-(tert-butylamino)-3-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol
SMILESC[C@H]1[C@H](OCC(O)CNC(C)(C)C)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C22H39NO6/c1-13-7-8-17-14(2)18(25-12-15(24)11-23-20(3,4)5)26-19-22(17)16(13)9-10-21(6,27-19)28-29-22/h13-19,23-24H,7-12H2,1-6H3/t13-,14-,15?,16+,17+,18-,19-,21+,22-/m1/s1
InChIKeyQMFCNBVITHKNRJ-NHCBRVKASA-N
XLogP2.96
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(tert-butylamino)-3-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol (CID 53354099) is 1-(tert-butylamino)-3-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol is C[C@H]1[C@H](OCC(O)CNC(C)(C)C)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 1-(tert-butylamino)-3-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol?
The InChIKey is QMFCNBVITHKNRJ-NHCBRVKASA-N. The full InChI is InChI=1S/C22H39NO6/c1-13-7-8-17-14(2)18(25-12-15(24)11-23-20(3,4)5)26-19-22(17)16(13)9-10-21(6,27-19)28-29-22/h13-19,23-24H,7-12H2,1-6H3/t13-,14-,15?,16+,17+,18-,19-,21+,22-/m1/s1.
What are the key properties of 1-(tert-butylamino)-3-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol?
1-(tert-butylamino)-3-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol has a molecular weight of 413.56 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol is sourced from PubChem (CID 53354099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).