[(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

C24H35NO4 — CID 163104854

IUPAC[(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
SMILESC=C1[C@H]2CC[C@]3([C@@H](C2)[C@]24CCC[C@@]5(C)CN(CCO)[C@@H]2O[C@@H]3C[C@H]54)[C@H]1OC(C)=O
InChIInChI=1S/C24H35NO4/c1-14-16-5-8-24(20(14)28-15(2)27)18(11-16)23-7-4-6-22(3)13-25(9-10-26)21(23)29-19(24)12-17(22)23/h16-21,26H,1,4-13H2,2-3H3/t16-,17+,18-,19+,20-,21+,22-,23+,24+/m0/s1
InChIKeyLGFAUCMASNAFPV-QFBLJKLRSA-N
MW401.55 g/mol
LogP3.12
Rot. Bonds3

About [(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

[(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 (PubChem CID 163104854) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163104854
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name[(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
SMILESC=C1[C@H]2CC[C@]3([C@@H](C2)[C@]24CCC[C@@]5(C)CN(CCO)[C@@H]2O[C@@H]3C[C@H]54)[C@H]1OC(C)=O
InChIInChI=1S/C24H35NO4/c1-14-16-5-8-24(20(14)28-15(2)27)18(11-16)23-7-4-6-22(3)13-25(9-10-26)21(23)29-19(24)12-17(22)23/h16-21,26H,1,4-13H2,2-3H3/t16-,17+,18-,19+,20-,21+,22-,23+,24+/m0/s1
InChIKeyLGFAUCMASNAFPV-QFBLJKLRSA-N
XLogP3.12
TPSA59.00 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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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
(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,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,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
(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
(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
[5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 163011328
[(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,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
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@H]2CC[C@]3([C@@H](C2)[C@]24CCC[C@@]5(C)CN(CCO)[C@@H]2O[C@@H]3C[C@H]54)[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is LGFAUCMASNAFPV-QFBLJKLRSA-N. The full InChI is InChI=1S/C24H35NO4/c1-14-16-5-8-24(20(14)28-15(2)27)18(11-16)23-7-4-6-22(3)13-25(9-10-26)21(23)29-19(24)12-17(22)23/h16-21,26H,1,4-13H2,2-3H3/t16-,17+,18-,19+,20-,21+,22-,23+,24+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 401.55 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163104854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).