(1S,5R,8S,10R,11R,14S,16S,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-one

C22H31NO3 — CID 90671721

IUPAC(1S,5R,8S,10R,11R,14S,16S,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-one
SMILESC=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)CN(CCO)[C@H]1O[C@@H]3C[C@H]42
InChIInChI=1S/C22H31NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-17,19,24H,1,3-12H2,2H3/t14-,15+,16-,17+,19-,20-,21-,22+/m0/s1
InChIKeyCLVIKGMWYJNOTO-HNQXFZODSA-N
MW357.49 g/mol
LogP2.76
Rot. Bonds2

About (1S,5R,8S,10R,11R,14S,16S,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-one

(1S,5R,8S,10R,11R,14S,16S,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-one (PubChem CID 90671721) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (1S,5R,8S,10R,11R,14S,16S,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-one.

Molecular Properties

Compound Name(1S,5R,8S,10R,11R,14S,16S,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-one
PubChem CID90671721
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(1S,5R,8S,10R,11R,14S,16S,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-one
SMILESC=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)CN(CCO)[C@H]1O[C@@H]3C[C@H]42
InChIInChI=1S/C22H31NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-17,19,24H,1,3-12H2,2H3/t14-,15+,16-,17+,19-,20-,21-,22+/m0/s1
InChIKeyCLVIKGMWYJNOTO-HNQXFZODSA-N
XLogP2.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,5R,8S,10R,11R,14S,16S,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-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S,10R,11R,14S,16S,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-one?
The IUPAC name of (1S,5R,8S,10R,11R,14S,16S,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-one (CID 90671721) is (1S,5R,8S,10R,11R,14S,16S,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-one.
What is the SMILES notation for (1S,5R,8S,10R,11R,14S,16S,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-one?
The canonical SMILES for (1S,5R,8S,10R,11R,14S,16S,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-one is C=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)CN(CCO)[C@H]1O[C@@H]3C[C@H]42.
What is the InChIKey of (1S,5R,8S,10R,11R,14S,16S,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-one?
The InChIKey is CLVIKGMWYJNOTO-HNQXFZODSA-N. The full InChI is InChI=1S/C22H31NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-17,19,24H,1,3-12H2,2H3/t14-,15+,16-,17+,19-,20-,21-,22+/m0/s1.
What are the key properties of (1S,5R,8S,10R,11R,14S,16S,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-one?
(1S,5R,8S,10R,11R,14S,16S,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-one has a molecular weight of 357.49 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8S,10R,11R,14S,16S,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-one is sourced from PubChem (CID 90671721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).