2-(12-acetyloxy-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-7-yl)ethyl acetate

C26H37NO5 — CID 162893850

IUPAC2-(12-acetyloxy-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-7-yl)ethyl acetate
SMILESC=C1C2CCC3(C4CC5C6(C)CCCC5(C(O4)N(CCOC(C)=O)C6)C3C2)C1OC(C)=O
InChIInChI=1S/C26H37NO5/c1-15-18-6-9-26(22(15)31-17(3)29)20(12-18)25-8-5-7-24(4)14-27(10-11-30-16(2)28)23(25)32-21(26)13-19(24)25/h18-23H,1,5-14H2,2-4H3
InChIKeyOWDJZYOWYLOEJQ-UHFFFAOYSA-N
MW443.58 g/mol
LogP3.69
Rot. Bonds4

About 2-(12-acetyloxy-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-7-yl)ethyl acetate

2-(12-acetyloxy-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-7-yl)ethyl acetate (PubChem CID 162893850) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is 2-(12-acetyloxy-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-7-yl)ethyl acetate.

Molecular Properties

Compound Name2-(12-acetyloxy-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-7-yl)ethyl acetate
PubChem CID162893850
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Name2-(12-acetyloxy-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-7-yl)ethyl acetate
SMILESC=C1C2CCC3(C4CC5C6(C)CCCC5(C(O4)N(CCOC(C)=O)C6)C3C2)C1OC(C)=O
InChIInChI=1S/C26H37NO5/c1-15-18-6-9-26(22(15)31-17(3)29)20(12-18)25-8-5-7-24(4)14-27(10-11-30-16(2)28)23(25)32-21(26)13-19(24)25/h18-23H,1,5-14H2,2-4H3
InChIKeyOWDJZYOWYLOEJQ-UHFFFAOYSA-N
XLogP3.69
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,5R,8R,10R,11R,12S,14S,16R,17R)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-yl] acetate
CID 163104854
(1S,5R,8R,10R,11R,14S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-one
CID 121444909
[13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate
CID 163067591
[(1R,2S,5R,7R,8S,9R,10S,13R,16S,17R)-7-acetyloxy-11-ethyl-13-methyl-6-methylidene-4-oxo-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-16-yl] acetate
CID 98483065
[(1R,2S,5R,8R,9R,10S,11R,13R,14S,15R,16R)-7-ethyl-2,14-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] acetate
CID 163106099
(7S,10R,11R)-11-methyl-5-methylidene-16-oxa-13-azahexacyclo[9.6.3.24,7.01,10.02,7.013,17]docosan-6-ol
CID 134845259
[(1R,2R,4S,5R,7R,8R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl] acetate
CID 101286217
[(1R,5R,8S,10S,11R,14S,17S,18S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-6-oxo-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-18-yl] acetate
CID 10811800
(1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol
CID 132597429
[5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 163011328
[(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate
CID 134859367
15-acetyloxy-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-9-carboxylic acid
CID 163073034

Frequently Asked Questions

What is the IUPAC name of 2-(12-acetyloxy-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-7-yl)ethyl acetate?
The IUPAC name of 2-(12-acetyloxy-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-7-yl)ethyl acetate (CID 162893850) is 2-(12-acetyloxy-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-7-yl)ethyl acetate.
What is the SMILES notation for 2-(12-acetyloxy-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-7-yl)ethyl acetate?
The canonical SMILES for 2-(12-acetyloxy-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-7-yl)ethyl acetate is C=C1C2CCC3(C4CC5C6(C)CCCC5(C(O4)N(CCOC(C)=O)C6)C3C2)C1OC(C)=O.
What is the InChIKey of 2-(12-acetyloxy-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-7-yl)ethyl acetate?
The InChIKey is OWDJZYOWYLOEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO5/c1-15-18-6-9-26(22(15)31-17(3)29)20(12-18)25-8-5-7-24(4)14-27(10-11-30-16(2)28)23(25)32-21(26)13-19(24)25/h18-23H,1,5-14H2,2-4H3.
What are the key properties of 2-(12-acetyloxy-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-7-yl)ethyl acetate?
2-(12-acetyloxy-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-7-yl)ethyl acetate has a molecular weight of 443.58 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-acetyloxy-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-7-yl)ethyl acetate is sourced from PubChem (CID 162893850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).