(1R,5R,8S,10R,11R,14S,16S,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione

C22H29NO4 — CID 90671722

IUPAC(1R,5R,8S,10R,11R,14S,16S,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione
SMILESC=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)C(=O)N(CCO)[C@H]1O[C@@H]3C[C@@H]24
InChIInChI=1S/C22H29NO4/c1-12-13-4-7-22(17(12)25)15(10-13)21-6-3-5-20(2)14(21)11-16(22)27-19(21)23(8-9-24)18(20)26/h13-16,19,24H,1,3-11H2,2H3/t13-,14+,15-,16+,19-,20+,21-,22+/m0/s1
InChIKeyQTEVWMFKQLIKPI-YCGNQCEPSA-N
MW371.48 g/mol
LogP2.28
Rot. Bonds2

About (1R,5R,8S,10R,11R,14S,16S,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione

(1R,5R,8S,10R,11R,14S,16S,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione (PubChem CID 90671722) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (1R,5R,8S,10R,11R,14S,16S,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione.

Molecular Properties

Compound Name(1R,5R,8S,10R,11R,14S,16S,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione
PubChem CID90671722
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(1R,5R,8S,10R,11R,14S,16S,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione
SMILESC=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)C(=O)N(CCO)[C@H]1O[C@@H]3C[C@@H]24
InChIInChI=1S/C22H29NO4/c1-12-13-4-7-22(17(12)25)15(10-13)21-6-3-5-20(2)14(21)11-16(22)27-19(21)23(8-9-24)18(20)26/h13-16,19,24H,1,3-11H2,2H3/t13-,14+,15-,16+,19-,20+,21-,22+/m0/s1
InChIKeyQTEVWMFKQLIKPI-YCGNQCEPSA-N
XLogP2.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5R,8S,10R,11R,14S,16S,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,8S,10R,11R,14S,16S,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione?
The IUPAC name of (1R,5R,8S,10R,11R,14S,16S,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione (CID 90671722) is (1R,5R,8S,10R,11R,14S,16S,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione.
What is the SMILES notation for (1R,5R,8S,10R,11R,14S,16S,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione?
The canonical SMILES for (1R,5R,8S,10R,11R,14S,16S,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione is C=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)C(=O)N(CCO)[C@H]1O[C@@H]3C[C@@H]24.
What is the InChIKey of (1R,5R,8S,10R,11R,14S,16S,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione?
The InChIKey is QTEVWMFKQLIKPI-YCGNQCEPSA-N. The full InChI is InChI=1S/C22H29NO4/c1-12-13-4-7-22(17(12)25)15(10-13)21-6-3-5-20(2)14(21)11-16(22)27-19(21)23(8-9-24)18(20)26/h13-16,19,24H,1,3-11H2,2H3/t13-,14+,15-,16+,19-,20+,21-,22+/m0/s1.
What are the key properties of (1R,5R,8S,10R,11R,14S,16S,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione?
(1R,5R,8S,10R,11R,14S,16S,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione has a molecular weight of 371.48 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8S,10R,11R,14S,16S,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-dione is sourced from PubChem (CID 90671722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).