(1R,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(3-phenylpropyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C23H31NO4 — CID 10620128

IUPAC(1R,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(3-phenylpropyl)-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(CCCc3ccccc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C23H31NO4/c1-16-10-11-18-15-20(25)24(14-6-9-17-7-4-3-5-8-17)21-23(18)19(16)12-13-22(2,26-21)27-28-23/h3-5,7-8,16,18-19,21H,6,9-15H2,1-2H3/t16-,18+,19+,21-,22-,23+/m1/s1
InChIKeyIGHHGSMGNAAZGN-CBEKKBIVSA-N
MW385.50 g/mol
LogP4.07
Rot. Bonds4

About (1R,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(3-phenylpropyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(1R,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(3-phenylpropyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 10620128) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is (1R,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(3-phenylpropyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(1R,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(3-phenylpropyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID10620128
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name(1R,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(3-phenylpropyl)-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(CCCc3ccccc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C23H31NO4/c1-16-10-11-18-15-20(25)24(14-6-9-17-7-4-3-5-8-17)21-23(18)19(16)12-13-22(2,26-21)27-28-23/h3-5,7-8,16,18-19,21H,6,9-15H2,1-2H3/t16-,18+,19+,21-,22-,23+/m1/s1
InChIKeyIGHHGSMGNAAZGN-CBEKKBIVSA-N
XLogP4.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(3-phenylpropyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one with MolForge

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Related Compounds

1-(4-benzylpiperidin-1-yl)-3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propan-1-one
CID 45487874
(1R,4S,5R,8S,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10620503
(1R,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 10666926
(1R,4S,5R,8S,12R,13S)-11-benzyl-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10737048
(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 25170155
(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-phenylmethoxy-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 25170156
(1R,4S,5R,8S,13S)-11-benzyl-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 44364768
(1R,4S,5R,8S,13S)-1,5-dimethyl-11-(3-phenylpropyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 44364782
(1R,4S,5R,8S,13S)-1,5-dimethyl-11-(2-phenylethyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 44364898
(1R,4S,5R,8S,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 44364905
(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
N-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide
CID 90671417

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(3-phenylpropyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (1R,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(3-phenylpropyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 10620128) is (1R,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(3-phenylpropyl)-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,12R,13S)-1,5-dimethyl-11-(3-phenylpropyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (1R,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(3-phenylpropyl)-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(CCCc3ccccc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4.
What is the InChIKey of (1R,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(3-phenylpropyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is IGHHGSMGNAAZGN-CBEKKBIVSA-N. The full InChI is InChI=1S/C23H31NO4/c1-16-10-11-18-15-20(25)24(14-6-9-17-7-4-3-5-8-17)21-23(18)19(16)12-13-22(2,26-21)27-28-23/h3-5,7-8,16,18-19,21H,6,9-15H2,1-2H3/t16-,18+,19+,21-,22-,23+/m1/s1.
What are the key properties of (1R,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(3-phenylpropyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(1R,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(3-phenylpropyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 385.50 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,12R,13S)-1,5-dimethyl-11-(3-phenylpropyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 10620128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).