[13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate

C24H35NO4 — CID 163067591

IUPAC[13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate
SMILESC=C1C2CC(=O)C3(CCC4C5(C)CCCC4(CN(CCO)C5)C3C2)C1OC(C)=O
InChIInChI=1S/C24H35NO4/c1-15-17-11-19-23-7-4-6-22(3,13-25(14-23)9-10-26)18(23)5-8-24(19,20(28)12-17)21(15)29-16(2)27/h17-19,21,26H,1,4-14H2,2-3H3
InChIKeyPDEBVCFOOWUIQC-UHFFFAOYSA-N
MW401.55 g/mol
LogP2.96
Rot. Bonds3

About [13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate

[13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate (PubChem CID 163067591) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is [13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate.

Molecular Properties

Compound Name[13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate
PubChem CID163067591
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name[13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate
SMILESC=C1C2CC(=O)C3(CCC4C5(C)CCCC4(CN(CCO)C5)C3C2)C1OC(C)=O
InChIInChI=1S/C24H35NO4/c1-15-17-11-19-23-7-4-6-22(3,13-25(14-23)9-10-26)18(23)5-8-24(19,20(28)12-17)21(15)29-16(2)27/h17-19,21,26H,1,4-14H2,2-3H3
InChIKeyPDEBVCFOOWUIQC-UHFFFAOYSA-N
XLogP2.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4R,6R,7R,10R,11S)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one
CID 162978825
(1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol
CID 163127005
(1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol
CID 98475338
[(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
(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
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
[5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 163011328
(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
[(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,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162968854
(1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one
CID 121444939
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 [13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate?
The IUPAC name of [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) is [13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate.
What is the SMILES notation for [13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate?
The canonical SMILES for [13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate is C=C1C2CC(=O)C3(CCC4C5(C)CCCC4(CN(CCO)C5)C3C2)C1OC(C)=O.
What is the InChIKey of [13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate?
The InChIKey is PDEBVCFOOWUIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO4/c1-15-17-11-19-23-7-4-6-22(3,13-25(14-23)9-10-26)18(23)5-8-24(19,20(28)12-17)21(15)29-16(2)27/h17-19,21,26H,1,4-14H2,2-3H3.
What are the key properties of [13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate?
[13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate has a molecular weight of 401.55 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate is sourced from PubChem (CID 163067591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).