[(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

C24H33NO5 — CID 10811800

IUPAC[(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
SMILESC=C1C[C@]23CC[C@H]1CC2[C@@]12CCC[C@@]4(C)C(=O)N(CCO)[C@H]1O[C@@H]3[C@@H](OC(C)=O)[C@@H]24
InChIInChI=1S/C24H33NO5/c1-13-12-23-8-5-15(13)11-16(23)24-7-4-6-22(3)18(24)17(29-14(2)27)19(23)30-21(24)25(9-10-26)20(22)28/h15-19,21,26H,1,4-12H2,2-3H3/t15-,16?,17-,18+,19+,21-,22+,23+,24+/m0/s1
InChIKeyDHBPYVIHAQUSGZ-DVJXFVDWSA-N
MW415.53 g/mol
LogP2.65
Rot. Bonds3

About [(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

[(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 (PubChem CID 10811800) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10811800
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name[(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
SMILESC=C1C[C@]23CC[C@H]1CC2[C@@]12CCC[C@@]4(C)C(=O)N(CCO)[C@H]1O[C@@H]3[C@@H](OC(C)=O)[C@@H]24
InChIInChI=1S/C24H33NO5/c1-13-12-23-8-5-15(13)11-16(23)24-7-4-6-22(3)18(24)17(29-14(2)27)19(23)30-21(24)25(9-10-26)20(22)28/h15-19,21,26H,1,4-12H2,2-3H3/t15-,16?,17-,18+,19+,21-,22+,23+,24+/m0/s1
InChIKeyDHBPYVIHAQUSGZ-DVJXFVDWSA-N
XLogP2.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1R,2R,4S,7R,8S,9S,10S,11R,17S)-8-acetyloxy-11-methyl-5-methylidene-12-oxo-16-oxa-13-azahexacyclo[9.6.3.24,7.01,10.02,7.013,17]docosan-9-yl] acetate
CID 163049172
[(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,2R,4S,5S,7R,8R,12R,13S,18R,20S,21R)-4-hydroxy-4,12-dimethyl-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-20-yl] acetate
CID 163013941
(1R,2S,4S,7S,10S,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
CID 22210006
(1R,5R,8R,9R,11R,14R,17S,18R)-7-(2-hydroxyethyl)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-16-one
CID 163071715
[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
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
methyl (1R,2S,4R,9R,10S,12S)-2-hydroxy-9-methyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 11823306
(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
[5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 163011328
(1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 71717075
(1R,2R,5R,8R,9S,10R,11S)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 25244370

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C[C@]23CC[C@H]1CC2[C@@]12CCC[C@@]4(C)C(=O)N(CCO)[C@H]1O[C@@H]3[C@@H](OC(C)=O)[C@@H]24.
What is the InChIKey of [(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?
The InChIKey is DHBPYVIHAQUSGZ-DVJXFVDWSA-N. The full InChI is InChI=1S/C24H33NO5/c1-13-12-23-8-5-15(13)11-16(23)24-7-4-6-22(3)18(24)17(29-14(2)27)19(23)30-21(24)25(9-10-26)20(22)28/h15-19,21,26H,1,4-12H2,2-3H3/t15-,16?,17-,18+,19+,21-,22+,23+,24+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 415.53 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10811800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).