(1S,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C22H29NO4 — CID 45484351

IUPAC(1S,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2CC(=O)N(CCc3ccccc3)[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C22H29NO4/c1-15-8-9-17-14-19(24)23(13-11-16-6-4-3-5-7-16)20-22(17)18(15)10-12-21(2,25-20)26-27-22/h3-7,15,17-18,20H,8-14H2,1-2H3/t15-,17+,18+,20-,21+,22+/m1/s1
InChIKeyCOPFMDWZDDWXEP-WFBMNYBESA-N
MW371.48 g/mol
LogP3.68
Rot. Bonds3

About (1S,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(1S,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 45484351) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (1S,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(1S,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID45484351
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(1S,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2CC(=O)N(CCc3ccccc3)[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C22H29NO4/c1-15-8-9-17-14-19(24)23(13-11-16-6-4-3-5-7-16)20-22(17)18(15)10-12-21(2,25-20)26-27-22/h3-7,15,17-18,20H,8-14H2,1-2H3/t15-,17+,18+,20-,21+,22+/m1/s1
InChIKeyCOPFMDWZDDWXEP-WFBMNYBESA-N
XLogP3.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (1S,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 45484351) is (1S,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.
What is the SMILES notation for (1S,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (1S,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is C[C@@H]1CC[C@H]2CC(=O)N(CCc3ccccc3)[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4.
What is the InChIKey of (1S,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is COPFMDWZDDWXEP-WFBMNYBESA-N. The full InChI is InChI=1S/C22H29NO4/c1-15-8-9-17-14-19(24)23(13-11-16-6-4-3-5-7-16)20-22(17)18(15)10-12-21(2,25-20)26-27-22/h3-7,15,17-18,20H,8-14H2,1-2H3/t15-,17+,18+,20-,21+,22+/m1/s1.
What are the key properties of (1S,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(1S,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 371.48 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 45484351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).