(1R,4S,5R,8S,9R,12R,13S)-11-amino-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C15H24N2O4 — CID 98452626

IUPAC(1R,4S,5R,8S,9R,12R,13S)-11-amino-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(N)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]23OO4
InChIInChI=1S/C15H24N2O4/c1-8-4-5-11-9(2)12(18)17(16)13-15(11)10(8)6-7-14(3,19-13)20-21-15/h8-11,13H,4-7,16H2,1-3H3/t8-,9-,10+,11+,13-,14-,15+/m1/s1
InChIKeySDPLWYWNQUROTR-GZEPNZDPSA-N
MW296.37 g/mol
LogP1.55
Rot. Bonds

About (1R,4S,5R,8S,9R,12R,13S)-11-amino-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(1R,4S,5R,8S,9R,12R,13S)-11-amino-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 98452626) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,12R,13S)-11-amino-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,12R,13S)-11-amino-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID98452626
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name(1R,4S,5R,8S,9R,12R,13S)-11-amino-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(N)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]23OO4
InChIInChI=1S/C15H24N2O4/c1-8-4-5-11-9(2)12(18)17(16)13-15(11)10(8)6-7-14(3,19-13)20-21-15/h8-11,13H,4-7,16H2,1-3H3/t8-,9-,10+,11+,13-,14-,15+/m1/s1
InChIKeySDPLWYWNQUROTR-GZEPNZDPSA-N
XLogP1.55
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R,12R,13S)-11-amino-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one with MolForge

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Related Compounds

(1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10494097
(1S,8S,9R)-11-(2-hydroxyethyl)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 46781805
(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-thiophen-2-yl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 118718557
(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10707967
1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 74998248
(1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 102034015
(1S,4S,5R,8S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 162945835
(1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 102244786
(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 88556342
(1R,4R,5S,8R,9S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 12814860
(1S,5S,6R,9S,10R,13R,14R)-1,6,10-trimethyl-12-phenacyl-15,16,17-trioxa-12-azatetracyclo[11.3.1.05,14.09,14]heptadecan-11-one
CID 10093163
(1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10779500

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,12R,13S)-11-amino-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (1R,4S,5R,8S,9R,12R,13S)-11-amino-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 98452626) is (1R,4S,5R,8S,9R,12R,13S)-11-amino-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.
What is the SMILES notation for (1R,4S,5R,8S,9R,12R,13S)-11-amino-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (1R,4S,5R,8S,9R,12R,13S)-11-amino-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(N)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]23OO4.
What is the InChIKey of (1R,4S,5R,8S,9R,12R,13S)-11-amino-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is SDPLWYWNQUROTR-GZEPNZDPSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-8-4-5-11-9(2)12(18)17(16)13-15(11)10(8)6-7-14(3,19-13)20-21-15/h8-11,13H,4-7,16H2,1-3H3/t8-,9-,10+,11+,13-,14-,15+/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,12R,13S)-11-amino-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(1R,4S,5R,8S,9R,12R,13S)-11-amino-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 296.37 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,12R,13S)-11-amino-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 98452626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).